From 05fef8f651a76687fe6c7bff218ac5caa4f0b95d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Lucas=20Fr=C3=A9rot?= Date: Fri, 10 Feb 2023 18:25:42 +0100 Subject: [PATCH 01/65] DOC: removing . and .. from sys.path for sphinx The meson build broke the generation of documentation becase _version.py is a generated file and is necessary to generate documentation. --- docs/conf.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/docs/conf.py b/docs/conf.py index 6385f5f9..63836af4 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -26,8 +26,9 @@ # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the # documentation root, use os.path.abspath to make it absolute, like shown here. -sys.path.insert(0, os.path.abspath('.')) -sys.path.insert(0, os.path.abspath('../')) + +# sys.path.insert(0, os.path.abspath('.')) +# sys.path.insert(0, os.path.abspath('../')) # -- General configuration ------------------------------------------------ From 6cee6e6d8f4e5d5eb6068af0e09579119e61f60f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Lucas=20Fr=C3=A9rot?= Date: Fri, 10 Feb 2023 18:26:49 +0100 Subject: [PATCH 02/65] DOC: sane default options for autodoc --- docs/conf.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/docs/conf.py b/docs/conf.py index 63836af4..4fa60355 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -270,3 +270,14 @@ # If true, do not generate a @detailmenu in the "Top" node's menu. #texinfo_no_detailmenu = False + +# -- Extension configuration ------------------------------------------------- + +autodoc_default_options = { + 'members': True, + 'member-order': 'bysource', + 'undoc-members': True, + 'show-inheritance': True, + 'inherited-members': True, + 'special-members': '__init__', +} From 98debadb359a23094e7afde71fc62c6927277b96 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Lucas=20Fr=C3=A9rot?= Date: Fri, 10 Feb 2023 18:27:27 +0100 Subject: [PATCH 03/65] DOC: restructured documentation into User Guides / API Reference --- docs/api/calculators.rst | 4 ++ docs/api/elasticity.rst | 4 ++ docs/api/fracture_mechanics.rst | 4 ++ docs/api/neighbours.rst | 4 ++ docs/api/numerical.rst | 4 ++ docs/api/root.rst | 4 ++ docs/api_reference.rst | 10 +++++ docs/calculators.rst | 5 +++ docs/elastic_constants.rst | 4 ++ docs/fracture_mechanics.rst | 4 ++ docs/index.rst | 73 +++++++++++++++++++-------------- 11 files changed, 89 insertions(+), 31 deletions(-) create mode 100644 docs/api/calculators.rst create mode 100644 docs/api/elasticity.rst create mode 100644 docs/api/fracture_mechanics.rst create mode 100644 docs/api/neighbours.rst create mode 100644 docs/api/numerical.rst create mode 100644 docs/api/root.rst create mode 100644 docs/api_reference.rst create mode 100644 docs/calculators.rst create mode 100644 docs/elastic_constants.rst create mode 100644 docs/fracture_mechanics.rst diff --git a/docs/api/calculators.rst b/docs/api/calculators.rst new file mode 100644 index 00000000..c01112c2 --- /dev/null +++ b/docs/api/calculators.rst @@ -0,0 +1,4 @@ +Calculators +----------- + +.. automodule:: matscipy.calculators diff --git a/docs/api/elasticity.rst b/docs/api/elasticity.rst new file mode 100644 index 00000000..bbb1f506 --- /dev/null +++ b/docs/api/elasticity.rst @@ -0,0 +1,4 @@ +Elasticity +---------- + +.. automodule:: matscipy.elasticity diff --git a/docs/api/fracture_mechanics.rst b/docs/api/fracture_mechanics.rst new file mode 100644 index 00000000..ce3ec50e --- /dev/null +++ b/docs/api/fracture_mechanics.rst @@ -0,0 +1,4 @@ +Fracture Mechanics +------------------ + +.. automodule:: matscipy.fracture_mechanics diff --git a/docs/api/neighbours.rst b/docs/api/neighbours.rst new file mode 100644 index 00000000..f53dd84f --- /dev/null +++ b/docs/api/neighbours.rst @@ -0,0 +1,4 @@ +Neighbour lists +--------------- + +.. automodule:: matscipy.neighbours diff --git a/docs/api/numerical.rst b/docs/api/numerical.rst new file mode 100644 index 00000000..66bdfcf3 --- /dev/null +++ b/docs/api/numerical.rst @@ -0,0 +1,4 @@ +Numerical +--------- + +.. automodule:: matscipy.numerical diff --git a/docs/api/root.rst b/docs/api/root.rst new file mode 100644 index 00000000..df4c2860 --- /dev/null +++ b/docs/api/root.rst @@ -0,0 +1,4 @@ +Matscipy root +------------- + +.. automodule:: matscipy diff --git a/docs/api_reference.rst b/docs/api_reference.rst new file mode 100644 index 00000000..12025471 --- /dev/null +++ b/docs/api_reference.rst @@ -0,0 +1,10 @@ +API Reference +============= + +.. toctree:: + ./api/root + ./api/calculators + ./api/elasticity + ./api/neighbours + ./api/numerical + ./api/fracture_mechanics diff --git a/docs/calculators.rst b/docs/calculators.rst new file mode 100644 index 00000000..14ca09bd --- /dev/null +++ b/docs/calculators.rst @@ -0,0 +1,5 @@ +Calculators +=========== + +Here's a description of the calculators available in `matscipy` and how they can +be composed. diff --git a/docs/elastic_constants.rst b/docs/elastic_constants.rst new file mode 100644 index 00000000..6ff88f6c --- /dev/null +++ b/docs/elastic_constants.rst @@ -0,0 +1,4 @@ +Elastic Constants +================= + +Here's how to use `matscipy` to evaluate elastic constants of an RVE. diff --git a/docs/fracture_mechanics.rst b/docs/fracture_mechanics.rst new file mode 100644 index 00000000..8eeeca0f --- /dev/null +++ b/docs/fracture_mechanics.rst @@ -0,0 +1,4 @@ +Fracture Mechanics +================== + +Here's what you can do with Matscipy in the field of fracture mechanics. diff --git a/docs/index.rst b/docs/index.rst index 773d94f7..b6127619 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -6,37 +6,48 @@ .. include:: ../README.rst -Contents -======== - -.. autosummary:: - - matscipy.angle_distribution - matscipy.atomic_strain - matscipy.calculators - matscipy.calculators.eam - matscipy.calculators.pair_potential - matscipy.calculators.mcfm - matscipy.calculators.supercell_calculator - matscipy.calculators.manybody - matscipy.contact_mechanics - matscipy.contact_mechanics.DMT - matscipy.contact_mechanics.greens_function - matscipy.contact_mechanics.Hertz - matscipy.contact_mechanics.JKR - matscipy.elasticity - matscipy.fracture_mechanics - matscipy.fracture_mechanics.clusters - matscipy.fracture_mechanics.crack - matscipy.fracture_mechanics.crackpathsel - matscipy.fracture_mechanics.energy_release - matscipy.fracture_mechanics.idealbrittlesolid - matscipy.hydrogenate - matscipy.io - matscipy.logger - matscipy.neighbours - matscipy.rings - matscipy.surface +.. + Matscipy submodules + =================== + + .. autosummary:: + + matscipy.angle_distribution + matscipy.atomic_strain + matscipy.calculators + matscipy.calculators.eam + matscipy.calculators.pair_potential + matscipy.calculators.mcfm + matscipy.calculators.supercell_calculator + matscipy.calculators.manybody + matscipy.contact_mechanics + matscipy.contact_mechanics.DMT + matscipy.contact_mechanics.greens_function + matscipy.contact_mechanics.Hertz + matscipy.contact_mechanics.JKR + matscipy.elasticity + matscipy.fracture_mechanics + matscipy.fracture_mechanics.clusters + matscipy.fracture_mechanics.crack + matscipy.fracture_mechanics.crackpathsel + matscipy.fracture_mechanics.energy_release + matscipy.fracture_mechanics.idealbrittlesolid + matscipy.hydrogenate + matscipy.io + matscipy.logger + matscipy.neighbours + matscipy.numerical + matscipy.rings + matscipy.surface + +.. toctree:: + :maxdepth: 2 + :caption: Table of Contents: + + ./calculators + ./fracture_mechanics + ./elastic_constants + ./api_reference Indices and tables From 3dcb138a7e21677a809c0d28e318b9aa6ced8197 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Lucas=20Fr=C3=A9rot?= Date: Fri, 10 Feb 2023 18:45:35 +0100 Subject: [PATCH 04/65] removed contact_mechanics submodule --- ChangeLog.md | 3 + matscipy/contact_mechanics/DMT.py | 78 ---- matscipy/contact_mechanics/Hertz.py | 405 ------------------ matscipy/contact_mechanics/JKR.py | 48 --- matscipy/contact_mechanics/__init__.py | 1 - matscipy/contact_mechanics/analysis.py | 95 ---- matscipy/contact_mechanics/greens_function.py | 398 ----------------- matscipy/contact_mechanics/meson.build | 17 - matscipy/meson.build | 1 - tests/test_analysis.py | 210 --------- tests/test_greens_function.py | 192 --------- tests/test_hertz.py | 103 ----- 12 files changed, 3 insertions(+), 1548 deletions(-) delete mode 100644 matscipy/contact_mechanics/DMT.py delete mode 100644 matscipy/contact_mechanics/Hertz.py delete mode 100644 matscipy/contact_mechanics/JKR.py delete mode 100644 matscipy/contact_mechanics/__init__.py delete mode 100644 matscipy/contact_mechanics/analysis.py delete mode 100644 matscipy/contact_mechanics/greens_function.py delete mode 100644 matscipy/contact_mechanics/meson.build delete mode 100644 tests/test_analysis.py delete mode 100644 tests/test_greens_function.py delete mode 100644 tests/test_hertz.py diff --git a/ChangeLog.md b/ChangeLog.md index cd414f78..7a0d161f 100644 --- a/ChangeLog.md +++ b/ChangeLog.md @@ -9,6 +9,9 @@ v0.8.0 (not yet released) - Writing and reading inhomogenous (and non numeric) data with savetbl/readtbl - Hessian-based preconditioner - Changed build system to Meson +- Removed `contact_mechanics` submodule. Stable alternatives: + [ContactMechanics](https://github.com/ContactEngineering/ContactMechanics) or + [Tamaas](https://gitlab.com/tamaas/tamaas) v0.7.0 (29Jul21) ---------------- diff --git a/matscipy/contact_mechanics/DMT.py b/matscipy/contact_mechanics/DMT.py deleted file mode 100644 index abcacc15..00000000 --- a/matscipy/contact_mechanics/DMT.py +++ /dev/null @@ -1,78 +0,0 @@ -# -# Copyright 2014, 2021 Lars Pastewka (U. Freiburg) -# -# matscipy - Materials science with Python at the atomic-scale -# https://github.com/libAtoms/matscipy -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import math - -import numpy as np - -import matscipy.contact_mechanics.Hertz as Hertz - -### - -def radius_and_pressure(N, R, Es, w): - """ - Given normal load, sphere radius and contact modulus compute contact radius - and peak pressure. - - Parameters - ---------- - N : float - Normal force. - R : float - Sphere radius. - Es : float - Contact modulus: Es = E/(1-nu**2) with Young's modulus E and Poisson - number nu. - w : float - Work of adhesion. - """ - - return Hertz.radius_and_pressure(N+2*math.pi*w*R, R, Es) - - -def surface_stress(r, a, nu): - """ - Given distance from the center of the sphere, contact radius and Poisson - number contact, compute the stress at the surface. - - Parameters - ---------- - r : array_like - Array of distance (from the center of the sphere). - a : float - Contact radius. - nu : float - Poisson number. - - Returns - ------- - pz : array - Contact pressure. - sr : array - Radial stress. - stheta : array - Azimuthal stress. - """ - - return Hertz.surface_stress(r, a, nu) - - -def surface_displacements(r, a): - return Hertz.surface_displacements(r, a) \ No newline at end of file diff --git a/matscipy/contact_mechanics/Hertz.py b/matscipy/contact_mechanics/Hertz.py deleted file mode 100644 index 92cf0cc6..00000000 --- a/matscipy/contact_mechanics/Hertz.py +++ /dev/null @@ -1,405 +0,0 @@ -# -# Copyright 2014-2015, 2021 Lars Pastewka (U. Freiburg) -# 2015 Till Junge (EPFL) -# -# matscipy - Materials science with Python at the atomic-scale -# https://github.com/libAtoms/matscipy -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import math - -import numpy as np - -### - -def radius_and_pressure(N, R, Es): - """ - Given normal load, sphere radius and contact modulus compute contact radius - and peak pressure. - - Parameters - ---------- - N : float - Normal force. - R : float - Sphere radius. - Es : float - Contact modulus: Es = E/(1-nu**2) with Young's modulus E and Poisson - number nu. - - Returns - ------- - a : float - Contact radius. - p0 : float - Maximum pressure inside the contacting area (right under the apex). - """ - - a = R*(3./4*( N/(Es*R**2) ))**(1./3) - p0 = 3*N/(2*math.pi*a*a) - - return a, p0 - - -def surface_stress(r, poisson=0.5): - """ - Given distance from the center of the sphere, contact radius and Poisson - number contact, compute the stress at the surface. - - Parameters - ---------- - r : array_like - Array of distance (from the center of the sphere in units of contact - radius a). - poisson : float - Poisson number. - - Returns - ------- - pz : array - Contact pressure (in units of maximum pressure p0). - sr : array - Radial stress (in units of maximum pressure p0). - stheta : array - Azimuthal stress (in units of maximum pressure p0). - """ - - mask0 = np.abs(r) < 1e-6 - maski = np.logical_and(r < 1.0, np.logical_not(mask0)) - masko = np.logical_and(np.logical_not(maski), np.logical_not(mask0)) - r_0 = r[mask0] - r_i = r[maski] - r_o = r[masko] - - # Initialize - pz = np.zeros_like(r) - sr = np.zeros_like(r) - stheta = np.zeros_like(r) - - # Solution at r=0 - if mask0.sum() > 0: - pz[mask0] = np.ones_like(r_0) - sr[mask0] = -(1.+2*poisson)/2.*np.ones_like(r_0) - stheta[mask0] = -(1.+2*poisson)/2.*np.ones_like(r_0) - - # Solution inside the contact radius - if maski.sum() > 0: - r_a_sq = r_i**2 - pz[maski] = np.sqrt(1-r_a_sq) - sr[maski] = (1.-2.*poisson)/(3.*r_a_sq)*(1.-(1.-r_a_sq)**(3./2))- \ - np.sqrt(1.-r_a_sq) - stheta[maski] = -(1.-2.*poisson)/(3.*r_a_sq)*(1.-(1.-r_a_sq)**(3./2))- \ - 2*poisson*np.sqrt(1.-r_a_sq) - - # Solution outside of the contact radius - if masko.sum() > 0: - r_a_sq = r_o**2 - po = (1.-2.*poisson)/(3.*r_a_sq) - sr[masko] = po - stheta[masko] = -po - - return pz, sr, stheta - - -def centerline_stress(z, poisson=0.5): - """ - Given distance from the center of the sphere, contact radius and Poisson - number contact, compute the stress at the surface. - - Parameters - ---------- - z : array_like - Array of depths (from the center of the sphere in units of contact - radius a). - poisson : float - Poisson number. - - Returns - ------- - srr : array - Radial stress (in units of maximum pressure p0). - szz : array - Contact pressure (in units of maximum pressure p0). - """ - - srr = -(1.+poisson)*(1.-z*np.arctan(1./z)) + 1./(2.*(1.+z**2)) - szz = -1./(1.+z**2) - - return srr, szz - - -def surface_displacements(r): - """ - Return the displacements at the surface due to an indenting sphere. - See: K.L. Johnson, Contact Mechanics, p. 61 - - Parameters - ---------- - r : array_like - Radial position normalized by contact radius a. - - Returns - ------- - uz : array - Normal displacements at the surface of the contact (in units of - p0/Es * a where p0 is maximum pressure, Es contact modulus and a - contact radius). - """ - - maski = r < 1.0 - masko = np.logical_not(maski) - r_i = r[maski] - r_o = r[masko] - - # Initialize - uz = np.zeros_like(r) - - # Solution inside the contact circle - if maski.sum() > 0: - uz[maski] = -math.pi*(2.-r_i**2)/4. - - # Solution outside the contact circle - if masko.sum() > 0: - uz[masko] = (-(2.-r_o**2)*np.arcsin(1./r_o) - - r_o*np.sqrt(1.-(1./r_o)**2))/2. - - return uz - - -def stress(r, z, poisson=0.5): - """ - Return components of the stress tensor in the interior of the Hertz solid. - This is the solution given by: M.T. Huber, Ann. Phys. 319, 153 (1904) - - Note that the stress tensor at any point in the solid has the form below in - a cylindrical coordinate system centered at the tip apex. Some off-diagonal - components are zero by rotational symmetry. stt is the circumferential - component, srr the radial component and szz the normal component of the - stress tensor. - - / stt 0 0 \ - s = | 0 srr srz | - \ 0 srz szz / - - Parameters - ---------- - r : array_like - Radial position (in units of the contact radius a). - z : array_like - Depth (in units of the contact radius a). - poisson: float - Poisson number. - - Returns - ------- - stt : array - Circumferential component of the stress tensor (in units of maximum - pressure p0). - srr : array - Radial component of the stress tensor (in units of maximum pressure p0). - szz : array - Normal component of the stress tensor (in units of maximum pressure p0). - srz : array - Shear component of the stress tensor (in units of maximum pressure p0). - """ - - p = r**2+z**2-1 - u = p/2 + np.sqrt(p**2/4+z**2) - sqrtu = np.sqrt(u) - - # Note: The equation for u is - # r**2/(1+u) + z**2/u = 1 - # With r' = r/sqrt(1+u) and z' = z/sqrt(u) this expression becomes - # r'**2 + z'**2 = 1, hence z' = sqrt(1-r'**2) - # Variables r and z below are substituted by r->r' and z->z'. - r = r/np.sqrt(1+u) - z = np.sqrt(1-r**2) # equiv. to z=u/sqrt(u), but defined for z=0 - - # Precompute arctan - sqrtu_arctan_inv_sqrtu = sqrtu*np.arctan(1./sqrtu) - - # The next two expressions give numerical problems at the tip center and the - # contact edge, regularize with the asymptotic value. - - # Note: (1-z**3)/r**2->3/2 for r->0 - one_minus_z3_div_r2 = 3./2.*np.ones_like(r) - mask = r > 0 - one_minus_z3_div_r2[mask] = (1.-z[mask]**3)/r[mask]**2 - - # Note: z**2/(u+z**2)->1 for u+z**2->0 - u_plus_z2 = u+z**2 - z2_div_u_plus_z2 = np.where(u_plus_z2 > 0., z**2/u_plus_z2, np.ones_like(z)) - - # Compute stresses - # Note: the factor 1/(1+u) stems from the substitution r->r' and z->z' above - stt = (1.-2.*poisson)/3. * 1./(1.+u) * one_minus_z3_div_r2 + \ - z*(2.*poisson+ (1.-poisson)*u/(1.+u) - (1.+poisson)*sqrtu_arctan_inv_sqrtu) - szz = z*z2_div_u_plus_z2 - srr = -( (1.-2.*poisson)/3. * 1./(1+u) * one_minus_z3_div_r2 + \ - z*z2_div_u_plus_z2 + \ - z*((1.-poisson)*u/(1.+u) + (1.+poisson)*sqrtu_arctan_inv_sqrtu - 2.) ) - srz = r*z2_div_u_plus_z2 * sqrtu/np.sqrt(1.+u) - - return -stt, -srr, -szz, -srz - - -def stress_Cartesian(x, y, z, poisson=0.5): - """ - Return components of the stress tensor in the interior of solid due to - normal Hertz loading. - This is the solution given by: - G.M. Hamilton, Proc. Instn. Mech. Engrs. 197C, 53-59 (1983) - - Parameters - ---------- - x, y : array_like - In-plane positions (in units of the contact radius a). - z : array_like - Depth (in units of the contact radius a). - poisson : float - Poisson number. - - Returns - ------- - sxx, syy, szz, syz, sxz, sxy : array - Individual components of the Cartesian stress tensor. - """ - - def stress_offcenter(x, y, z, r_sq, poisson=0.5): - A = r_sq + z**2 - 1 - S = np.sqrt(A**2 + 4*z**2) - - M = np.sqrt((S+A)/2) - N = np.sqrt((S-A)/2) - phi = np.arctan2(1, M) - - G = M**2 - N**2 + z*M - N - H = 2*M*N + M + z*N - - sxx = (1+poisson)*z*phi+1/r_sq*((y**2-x**2)/r_sq*((1-poisson)*N*z**2-(1-2*poisson)/3*(N*S+2*A*N+1)-poisson*M*z)-N*(x**2+2*poisson*y**2)-M*x**2*z/S) - syy = (1+poisson)*z*phi+1/r_sq*((x**2-y**2)/r_sq*((1-poisson)*N*z**2-(1-2*poisson)/3*(N*S+2*A*N+1)-poisson*M*z)-N*(y**2+2*poisson*x**2)-M*y**2*z/S) - szz = -N+z*M/S - sxy = x*y*(1-2*poisson)/r_sq**2*(-N*r_sq+2/3*N*(S+2*A)-z*(z*N+M)+2/3)+x*y*z/r_sq**2*(-M*r_sq/S-z*N+M) - syz = -z*(y*N/S-y*z*H/(G**2+H**2)) - sxz = -z*(x*N/S-x*z*H/(G**2+H**2)) - - return sxx, syy, szz, syz, sxz, sxy - - x = np.asarray(x) - y = np.asarray(y) - z = np.asarray(z) - - sxx = np.zeros_like(x) - syy = np.zeros_like(x) - szz = np.zeros_like(x) - syz = np.zeros_like(x) - sxz = np.zeros_like(x) - sxy = np.zeros_like(x) - - r_sq = x**2 + y**2 - - mask = r_sq > 0 - xx, yy, zz, yz, xz, xy = stress_offcenter(x[mask], y[mask], z[mask], - r_sq[mask], poisson=poisson) - sxx[mask] = xx - syy[mask] = yy - szz[mask] = zz - syz[mask] = yz - sxz[mask] = xz - sxy[mask] = xy - - mask = np.logical_not(mask) - if mask.sum() > 0: - z = z[mask] - sxx[mask] = ((1+poisson)*(z*np.arctan2(1, z)-1)+1/(2*(1+z**2))) - syy[mask] = sxx[mask] - szz[mask] = -1/(1+z**2) - - return sxx, syy, szz, syz, sxz, sxy - - -def stress_for_tangential_loading(x, y, z, poisson=0.5): - """ - Return components of the stress tensor in the interior of solid due to - tangential (Hertz) loading. - This is the solution given by: - G.M. Hamilton, Proc. Instn. Mech. Engrs. 197C, 53-59 (1983) - - Parameters - ---------- - x, y : array_like - In-plane positions (in units of the contact radius a). - z : array_like - Depth (in units of the contact radius a). - poisson : float - Poisson number. - - Returns - ------- - sxx, syy, szz, syz, sxz, sxy : array - Individual components of the Cartesian stress tensor. - """ - - def stress_offcenter(x, y, z, r_sq, poisson=0.5): - A = r_sq + z**2 - 1 - S = np.sqrt(A**2 + 4*z**2) - - M = np.sqrt((S+A)/2) - N = np.sqrt((S-A)/2) - phi = np.arctan2(1, M) - - G = M**2 - N**2 + z*M - N - H = 2*M*N + M + z*N - - sxx = -x*(poisson/4+1)*phi+x*M/r_sq**2*((3/2-2*x**2/r_sq)*(S*poisson-2*A*poisson+z**2)+x**2*z**2/S+7*poisson*r_sq/4-2*poisson*x**2+r_sq)+x*z*N/r_sq**2*((3/2-2*x**2/r_sq)*(-S/6*(1-2*poisson)-A/3*(1-2*poisson)-1/2*(z**2+3))+x**2/S-poisson*r_sq/4-7*r_sq/4)+4*x*z/(3*r_sq**2)*(3/2-2*x**2/r_sq)*(1-2*poisson) - syy = -3*poisson*x*phi/4+x*M/r_sq**2*((1/2-2*y**2/r_sq)*(poisson*(S-2*A+r_sq)+z**2)+y**2*z**2/S+3/4*poisson*r_sq)+z*x*N/r_sq**2*((1/2-2*y**2/r_sq)*(-S/6*(1-2*poisson)-A/3*(1-2*poisson)-z**2/2-3/2)+y**2/S-3/4*poisson*r_sq-r_sq/4)+4/3*z*x/r_sq**2*(1/2-2*y**2/r_sq)*(1-2*poisson) - szz = z*x*N/(2*r_sq)*(1-(r_sq+z**2+1)/S) - sxy = y/2*(poisson/2-1)*phi+y*M/r_sq**2*(x**2*z**2/S+poisson*((S-2*A)*(1/2-2*x**2/r_sq)-2*x**2+r_sq/4)+r_sq/2+z**2*(1/2-2*x**2/r_sq))+y*z*N/r_sq**2*((1/2-2*x**2/r_sq)*((2*poisson-1)*(S/6+A/3)-z**2/2-3/2-r_sq/2)+r_sq*poisson/4+x**2/S-y**2/2-3*x**2/2)+4*y*z/(3*r_sq**2)*(1/2-2*x**2/r_sq)*(1-2*poisson) - syz = x*y*z/(2*r_sq**2)*(M*(1/2+1/S*(z**2/2-3/2-r_sq/2))+z*N/2*(-3+1/S*(5+z**2+r_sq))) - sxz = 3*z*phi/2+z*M/r_sq*(1+x**2/r_sq-x**2/S)+N/r_sq*(-3/4*(S+2*A)+z**2-3/4-1/4*r_sq+z**2/2*(1/2-2*x**2/r_sq)) - - return sxx, syy, szz, syz, sxz, sxy - - x = np.asarray(x) - y = np.asarray(y) - z = np.asarray(z) - - sxx = np.zeros_like(x) - syy = np.zeros_like(x) - szz = np.zeros_like(x) - syz = np.zeros_like(x) - sxz = np.zeros_like(x) - sxy = np.zeros_like(x) - - r_sq = x**2 + y**2 - - mask = r_sq > 0 - xx, yy, zz, yz, xz, xy = stress_offcenter(x[mask], y[mask], z[mask], - r_sq[mask], poisson=poisson) - sxx[mask] = xx - syy[mask] = yy - szz[mask] = zz - syz[mask] = yz - sxz[mask] = xz - sxy[mask] = xy - - mask = np.logical_not(mask) - if mask.sum() > 0: - z = z[mask] - sxz[mask] += -1+3/2*z*np.arctan2(1, z)-z**2/(2*(1+z**2)) - - return sxx, syy, szz, syz, sxz, sxy - diff --git a/matscipy/contact_mechanics/JKR.py b/matscipy/contact_mechanics/JKR.py deleted file mode 100644 index 4b3326f8..00000000 --- a/matscipy/contact_mechanics/JKR.py +++ /dev/null @@ -1,48 +0,0 @@ -# -# Copyright 2014-2015, 2021 Lars Pastewka (U. Freiburg) -# 2014 James Kermode (Warwick U.) -# -# matscipy - Materials science with Python at the atomic-scale -# https://github.com/libAtoms/matscipy -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import math - -import numpy as np - -### - -def radius(N, R, Es, w): - """ - Given normal load, sphere radius and contact modulus compute contact radius - and peak pressure. - - Parameters - ---------- - N : float - Normal force. - R : float - Sphere radius. - Es : float - Contact modulus: Es = E/(1-nu**2) with Young's modulus E and Poisson - number nu. - w : float - Work of adhesion. - """ - - return ( 3.*R/(4.*Es)*(N + 6*w*math.pi*R + np.sqrt(12*w*math.pi*R*N + - (6*w*math.pi*R)**2)) )**(1./3) - diff --git a/matscipy/contact_mechanics/__init__.py b/matscipy/contact_mechanics/__init__.py deleted file mode 100644 index b65615b4..00000000 --- a/matscipy/contact_mechanics/__init__.py +++ /dev/null @@ -1 +0,0 @@ -# Nothing here yet. diff --git a/matscipy/contact_mechanics/analysis.py b/matscipy/contact_mechanics/analysis.py deleted file mode 100644 index 68655fa3..00000000 --- a/matscipy/contact_mechanics/analysis.py +++ /dev/null @@ -1,95 +0,0 @@ -# -# Copyright 2015 Lars Pastewka (U. Freiburg) -# -# matscipy - Materials science with Python at the atomic-scale -# https://github.com/libAtoms/matscipy -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -import numpy as np - -### - -from ..ffi import count_islands, count_segments, distance_map - -### - -# Stencils for determining nearest-neighbor relationships on a square grid -nn_stencil = [(1,0),(0,1),(-1,0),(0,-1)] -nnn_stencil = [(1,1),(1,0),(1,-1),(0,-1),(-1,-1),(-1,0),(-1,1),(0,1)] - -### - -def outer_perimeter(c, stencil=nn_stencil): - """ - Return a map where the outer perimeter is marked with the patch number. - - Parameters - ---------- - c : array_like - 2D map of islands. - - Returns - ------- - c : array - 2D map of island perimeters. - """ - - c_nearby = np.zeros_like(c, dtype=bool) - for dx, dy in stencil: - tmp = c.copy() - if dx != 0: - tmp = np.roll(tmp, dx, 0) - if dy != 0: - tmp = np.roll(tmp, dy, 1) - c_nearby = np.logical_or(c_nearby, tmp) - return np.logical_and(np.logical_not(c), c_nearby) - - -def inner_perimeter(patch_ids, stencil=nn_stencil): - """ - Return a map where the inner perimeter is marked with the patch number - - Parameters - ---------- - c : array_like - 2D map of islands. - - Returns - ------- - c : array - 2D map of island perimeters. - """ - - c = outer_perimeter(patch_ids == 0, stencil) - return c*patch_ids - - -def island_areas(island_ids): - """ - Return a list containing island areas for each island number - - Parameters - ---------- - c : array_like - 2D map of island ids. - - Returns - ------- - areas : array - Array containing the area for each island id. - """ - - return np.bincount(island_ids.reshape((-1,)))[1:] diff --git a/matscipy/contact_mechanics/greens_function.py b/matscipy/contact_mechanics/greens_function.py deleted file mode 100644 index 49a77b5a..00000000 --- a/matscipy/contact_mechanics/greens_function.py +++ /dev/null @@ -1,398 +0,0 @@ -# -# Copyright 2014-2015, 2021 Lars Pastewka (U. Freiburg) -# -# matscipy - Materials science with Python at the atomic-scale -# https://github.com/libAtoms/matscipy -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -""" -Contact mechanics module. - -This module contains functions creating real and reciprocal space Green's -function. Continuous real space Green's function can be converted to their -discrete reciprocal space representation by `real_to_reciprocal_space`. -Typically, all *nonperiodic* kernel return real space Green's functions, -all *periodic* kernel reciprocal space ones. -""" - -from math import isnan, pi, sqrt - -import numpy as np - -### - -def square_pressure__nonperiodic(x, y, a=0.5, b=0.5): - """ - Real-space representation of Green's function for the normal displacements - of a non-periodic linear elastic half-space with contact modulus 2 and - Poisson number 1/2 in response to a uniform pressure applied to a - rectangular region. - See: K.L. Johnson, Contact Mechanics, p. 54 - - Parameters - ---------- - x : array_like - x-coordinates. - y : array_like - y-coordinates. - a, b : float - Size of rectangle. Rectangle has corners at -a,-b and a,b, i.e. - rectangle has extend of 2*a x 2*b. Solution converges to - Boussinesq-Cerrutti form for a->0 and b->0. - - Returns - ------- - gf : array - Green's function for displacements at coordinates given by x,y as a - function of pressure applied to the rectangular region. - """ - - return ( (x+a)*np.log( ( (y+b)+np.sqrt((y+b)*(y+b)+(x+a)*(x+a)) )/ - ( (y-b)+np.sqrt((y-b)*(y-b)+(x+a)*(x+a)) ) )+ - (y+b)*np.log( ( (x+a)+np.sqrt((y+b)*(y+b)+(x+a)*(x+a)) ) / - ( (x-a)+np.sqrt((y+b)*(y+b)+(x-a)*(x-a)) ) )+ - (x-a)*np.log( ( (y-b)+np.sqrt((y-b)*(y-b)+(x-a)*(x-a)) ) / - ( (y+b)+np.sqrt((y+b)*(y+b)+(x-a)*(x-a)) ) )+ - (y-b)*np.log( ( (x-a)+np.sqrt((y-b)*(y-b)+(x-a)*(x-a)) ) / - ( (x+a)+np.sqrt((y-b)*(y-b)+(x+a)*(x+a)) ) ) )/(2*pi); - - -def point_traction__nonperiodic(quantities, x, y, z, G=1.0, poisson=0.5): - """ - Real-space representation of Green's function for the displacement and - stress in the bulk of a non-periodic linear elastic half-space in response - to a concentrated surface force. This is the Boussinesq-Cerrutti solution. - See: K.L. Johnson, Contact Mechanics, p. 51 and p. 69 - Sign convention is as in Johnson! - - Parameters - ---------- - quantities : str - Each character in this string defines a return quantity. They are - returned in a tuple of the same order. Possible quantities are - 'x' : Displacement for a concentrated surface traction in - x-direction. - 'X' : Stress for a concentrated surface traction in x-direction. - 'Y' : Stress for a concentrated surface traction in y-direction. - 'Z' : Stress for a concentrated surface pressure - (i.e. "traction" in z-direction). - x : array_like - x-coordinates. - y : array_like - y-coordinates. - z : array_like - z-coordinates. Into the solid is positive. - G : float - Shear modulus. - poisson : float - Poisson number. - - Returns - ------- - sxx : array - Green's function xx-component of the stress tensor at coordinates given - by x,y,z as a function of pressure applied at point 0,0. - syy : array - yy-component of the stress tensor. - szz : array - zz-component of the stress tensor. - syz : array - yz-component of the stress tensor. - sxz : array - xz-component of the stress tensor. - sxy : array - xy-component of the stress tensor. - """ - - r_sq = x**2 + y**2 - r_sq = np.array(r_sq, dtype=float) - rho = np.sqrt(r_sq + z**2) - - r_sq[r_sq <= 0.0] = 1e-9 - rho[rho <= 0.0] = 1e-9 - - retvals = [] - for q in quantities: - if q == 'x': - ux = (1/rho+x**2/rho**3+(1-2*poisson)*(1/(rho+z)-x**2/(rho*(rho+z)**2)))/(4*pi*G) - uy = (x*y/rho**3-(1-2*poisson)*x*y/(rho*(rho+z)**2))/(4*pi*G) - uz = (x*z/rho**3+(1-2*poisson)*x/(rho*(rho+z)))/(4*pi*G) - retvals += [np.array([ux, uy, uz])] - elif q == 'y': - raise NotImplementedError() - elif q == 'z': - ux = (x*z/rho**3-(1-2*poisson)*x/(rho*(rho+z)))/(4*pi*G) - uy = (y*z/rho**3-(1-2*poisson)*y/(rho*(rho+z)))/(4*pi*G) - uz = (z**2/rho**3+2*(1-poisson)/rho)/(4*pi*G) - retvals += [np.array([ux, uy, uz])] - elif q == 'X': - sxx = ( -3*x**3/rho**5 + (1-2*poisson)*(x/rho**3 - 3*x/(rho*(rho+z)**2) + x**3/(rho**3*(rho+z)**2) + 2*x**3/(rho**2*(rho+z)**3)) )/(2*pi) - syy = ( -3*x*y**2/rho**5 + (1-2*poisson)*(x/rho**3 - x/(rho*(rho+z)**2) + x*y**2/(rho**3*(rho+z)**2) + 2*x*y**2/(rho**2*(rho+z)**3)) )/(2*pi) - szz = ( -3*x*z**2/rho**5 )/(2*pi) - sxy = ( -3*x**2*y/rho**5 + (1-2*poisson)*(-y/(rho*(rho+z)**2) + x**2*y/(rho**3*(rho+z)**2) + 2*x**2*y/(rho**2*(rho+z)**3)) )/(2*pi) - sxz = ( -3*x**2*z/rho**5 )/(2*pi) - syz = ( -3*x*y*z/rho**5 )/(2*pi) - retvals += [np.array([sxx, syy, szz, syz, sxz, sxy])] - elif q == 'Y': - raise NotImplementedError() - elif q == 'Z': - sxx = ( (1-2*poisson)/r_sq * ((1 - z/rho) * (x**2 - y**2)/r_sq + z*y**2/rho**3) - 3*z*x**2/rho**5 )/(2*pi) - syy = ( (1-2*poisson)/r_sq * ((1 - z/rho) * (y**2 - x**2)/r_sq + z*x**2/rho**3) - 3*z*y**2/rho**5 )/(2*pi) - szz = -3*z**3/(2*pi*rho**5) - # Note: Johnson is lacking a factor of 2 here!!! - sxy = ( (1-2*poisson)/r_sq * (2*(1 - z/rho) * x*y/r_sq - x*y*z/rho**3) - 3*x*y*z/rho**5 )/(2*pi) - sxz = -3*x*z**2/(2*pi*rho**5) - syz = -3*y*z**2/(2*pi*rho**5) - retvals += [np.array([sxx, syy, szz, syz, sxz, sxy])] - else: - raise ValueError("Unknown quantity '{0}' requested.".format(q)) - - if len(quantities) == 1: - return retvals[0] - else: - return retvals - - -def real_to_reciprocal_space(nx, ny=None, gf=square_pressure__nonperiodic, - coordinates=False): - """ - Return the reciprocal space representation of a real-space Green's function - on an FFT grid. - Note: If the Green's function is for the non-periodic (free-bounday) - problem, then only a section of 1/2 nx by 1/2 ny of the grid can have - non-zero pressure. The other region is a padding region. See R.W. Hockney, - Methods in Computational Physics, Vol. 9, pp. 135-211 (1970) for an - application of this method to the electrostatic problem. - - Parameters - ---------- - nx : int - Number of grid points in x-direction. - ny : int - Number of grid points in y-direction. - gf : function - Function returning the real-space Green's function. - coordinates : bool - If True, return grid coordinates. - - Returns - ------- - G : array - Reciprocal space representation of the stiffness on an nx,ny grid. - x : array - x-coordinates of grid. - y : array - y-coordinates of grid. - """ - - if ny is None: - nx, ny = nx - - x = np.arange(nx) - x = np.where(x <= nx//2, x, x-nx) - x.shape = (-1,1) - y = np.arange(ny) - y = np.where(y <= ny//2, y, y-ny) - y.shape = (1,-1) - - G = gf(x, y) - if isinstance(G, tuple) or isinstance(G, list): - r = [ np.fft.fft2(np.real(_G)) for _G in G ] - else: - r = np.fft.fft2(np.real(G)) - - if coordinates: - return r, x, y - else: - return r - - -def point_displacement__periodic(nx, ny=None, phi0=None, size=None): - """ - Return reciprocal space stiffness coefficients (i.e. inverse of the Green's - function) for a periodic system with contact modulus 2 and Poisson number - 1/2. This gives force as a function of displacement. - - Parameters - ---------- - nx : int - Number of grid points in x-direction. - ny : int - Number of grid points in y-direction. - phi0 : float - Stiffness at q=0 (gamma point). - size : tuple - System size. Assumed to be nx,ny if parameter is omitted. - - Returns - ------- - phi : array - Reciprocal space representation of the stiffness on an nx,ny grid. - """ - - if ny is None: - nx, ny = nx - - qx = np.arange(nx, dtype=np.float64) - qx = np.where(qx <= nx//2, 2*pi*qx/sx, 2*pi*(nx-qx)/sx) - qy = np.arange(ny, dtype=np.float64) - qy = np.where(qy <= ny//2, 2*pi*qy/sy, 2*pi*(ny-qy)/sy) - phi = np.sqrt( (qx*qx).reshape(-1, 1) + (qy*qy).reshape(1, -1) ) - if phi0 is None: - phi[0, 0] = (phi[1, 0].real + phi[0, 1].real)/2 - else: - phi[0, 0] = phi0 - - return phi - - -def min_ccg(h_r, gf_q, u_r=None, pentol=1e-6, maxiter=100000, - logger=None): - """ - Use a constrained conjugate gradient optimization to find the equilibrium - configuration deflection of an elastic manifold. The conjugate gradient - iteration is reset using the steepest descent direction whenever the contact - area changes. - Method is described in I.A. Polonsky, L.M. Keer, Wear 231, 206 (1999) - - Parameters - ---------- - h_r : array_like - Height profile of the rigid counterbody. - gf_q : array_like - Green's function (in reciprocal space). - u_r : array - Array used for initial displacements. A new array is created if omitted. - pentol : float - Maximum penetration of contacting regions required for convergence. - maxiter : float - Maximum number of iterations. - - Returns - ------- - u : array - 2d-array of displacements. - p : array - 2d-array of pressure. - """ - - # Note: Suffix _r deontes real-space _q reciprocal space 2d-arrays - - if logger is not None: - logger.pr('maxiter = {0}'.format(maxiter)) - logger.pr('pentol = {0}'.format(pentol)) - - if u_r is None: - u_r = np.zeros_like(h_r) - - u_r[:, :] = np.where(u_r > h_r, h_r, u_r) - - # Compute forces - p_r = -np.fft.ifft2(np.fft.fft2(u_r)/gf_q).real - - # iteration - delta = 0 - delta_str = 'reset' - G_old = 1.0 - for it in range(1, maxiter+1): - # Reset contact area - c_r = p_r > 0.0 - - # Compute total contact area (area with repulsive force) - A = np.sum(c_r) - - # Compute G = sum(g*g) (over contact area only) - g_r = h_r-u_r - G = np.sum(c_r*g_r*g_r) - - # t = (g + delta*(G/G_old)*t) inside contact area and 0 outside - if delta > 0: - t_r = c_r*(g_r + delta*(G/G_old)*t_r) - else: - t_r = c_r*g_r - - # Compute elastic displacement that belong to t_r - # (Note: r_r is negative of Polonsky, Kerr's r) - r_r = -np.fft.ifft2(gf_q*np.fft.fft2(t_r)).real - - # Note: Sign reversed from Polonsky, Keer because this r_r is negative - # of theirs. - tau = 0.0 - if A > 0: - # tau = -sum(g*t)/sum(r*t) where sum is only over contact region - x = -np.sum(c_r*r_r*t_r) - if x > 0.0: - tau = np.sum(c_r*g_r*t_r)/x - else: - G = 0.0 - - # Save forces for later - fold_r = p_r.copy() - - p_r -= tau*c_r*t_r - - # Find area with negative forces and negative gap - # (i.e. penetration of the two surfaces) - nc_r = np.logical_and(p_r <= 0.0, g_r < 0.0) - - # Set all negative forces to zero - p_r *= p_r > 0.0 - - if np.sum(nc_r) > 0: - # nc_r contains area that just jumped into contact. Update their - # forces. - p_r -= tau*nc_r*g_r - - delta = 0 - delta_str = 'sd' - else: - delta = 1 - delta_str = 'cg' - - # Compute new displacements from updated forces - u_r = -np.fft.ifft2(gf_q*np.fft.fft2(p_r)).real - - # Store G for next step - G_old = G - - # Compute root-mean square penetration, max penetration and max force - # difference between the steps - if A > 0: - rms_pen = sqrt(G/A) - else: - rms_pen = sqrt(G) - max_pen = max(0.0, np.max(c_r*(u_r-h_r))) - - # Elastic energy would be - # e_el = -0.5*np.sum(p_r*u_r) - - if rms_pen < pentol and max_pen < pentol: - if logger is not None: - logger.st(['status', 'it', 'A', 'tau', 'rms_pen', 'max_pen'], - ['CONVERGED', it, A, tau, rms_pen, max_pen], - force_print=True) - return u_r, p_r - - if logger is not None: - logger.st(['status', 'it', 'A', 'tau', 'rms_pen', 'max_pen'], - [delta_str, it, A, tau, rms_pen, max_pen]) - - if isnan(G) or isnan(rms_pen): - raise RuntimeError('nan encountered.') - - raise RuntimeError('Maximum number of iterations ({0}) exceeded.' \ - .format(maxiter)) - diff --git a/matscipy/contact_mechanics/meson.build b/matscipy/contact_mechanics/meson.build deleted file mode 100644 index c45a055b..00000000 --- a/matscipy/contact_mechanics/meson.build +++ /dev/null @@ -1,17 +0,0 @@ -# https://mesonbuild.com/Python-module.html - -# Pure Python sources -python_sources = [ - '__init__.py', - 'analysis.py', - 'DMT.py', - 'greens_function.py', - 'Hertz.py', - 'JKR.py' -] - -# Install pure Python -python.install_sources( - python_sources, - subdir: 'matscipy/contact_mechanics' -) diff --git a/matscipy/meson.build b/matscipy/meson.build index ddeb4644..bd5a2ba3 100644 --- a/matscipy/meson.build +++ b/matscipy/meson.build @@ -44,7 +44,6 @@ python.install_sources( ) subdir('calculators') -subdir('contact_mechanics') subdir('electrochemistry') subdir('fracture_mechanics') subdir('io') diff --git a/tests/test_analysis.py b/tests/test_analysis.py deleted file mode 100644 index 69b7268d..00000000 --- a/tests/test_analysis.py +++ /dev/null @@ -1,210 +0,0 @@ -# -# Copyright 2015, 2020 Lars Pastewka (U. Freiburg) -# -# matscipy - Materials science with Python at the atomic-scale -# https://github.com/libAtoms/matscipy -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -from math import sqrt -import unittest - -import numpy as np - -from matscipy.contact_mechanics.analysis import (count_islands, - count_segments, - distance_map, - inner_perimeter, - outer_perimeter) - -### - -class TestAnalysis(unittest.TestCase): - - def test_count_islands(self): - m_xy = np.zeros([3,3], dtype=bool) - m_xy[1,1] = True - - nump, p_xy = count_islands(m_xy) - - self.assertEqual(nump, 1) - self.assertTrue(np.all( - p_xy == np.array([[0,0,0], - [0,1,0], - [0,0,0]]))) - - m_xy = np.zeros([5,3], dtype=bool) - m_xy[1,1] = True - m_xy[3,1] = True - - nump, p_xy = count_islands(m_xy) - - self.assertEqual(nump, 2) - self.assertTrue(np.all( - p_xy == np.array([[0,0,0], - [0,1,0], - [0,0,0], - [0,2,0], - [0,0,0]]))) - - m_xy = np.zeros([6,3], dtype=bool) - m_xy[1,1] = True - m_xy[3,1] = True - m_xy[3,2] = True - - nump, p_xy = count_islands(m_xy) - - self.assertEqual(nump, 2) - self.assertTrue(np.all( - p_xy == np.array([[0,0,0], - [0,1,0], - [0,0,0], - [0,2,2], - [0,0,0], - [0,0,0]]))) - - m_xy = np.zeros([6,3], dtype=bool) - m_xy[1,1] = True - m_xy[2,1] = True - m_xy[3,1] = True - m_xy[3,2] = True - - nump, p_xy = count_islands(m_xy) - - self.assertEqual(nump, 1) - self.assertTrue(np.all( - p_xy == np.array([[0,0,0], - [0,1,0], - [0,1,0], - [0,1,1], - [0,0,0], - [0,0,0]]))) - - - def test_count_segments(self): - m_xy = np.zeros([3,3], dtype=bool) - m_xy[1,1] = True - - nump, p_xy = count_segments(m_xy) - - self.assertEqual(nump, 1) - self.assertTrue(np.all( - p_xy == np.array([[0,0,0], - [0,1,0], - [0,0,0]]))) - - m_xy = np.zeros([5,3], dtype=bool) - m_xy[1,1] = True - m_xy[3,1] = True - - nump, p_xy = count_segments(m_xy) - - self.assertEqual(nump, 2) - self.assertTrue(np.all( - p_xy == np.array([[0,0,0], - [0,1,0], - [0,0,0], - [0,2,0], - [0,0,0]]))) - - m_xy = np.zeros([6,3], dtype=bool) - m_xy[1,1] = True - m_xy[2,1] = True - m_xy[3,1] = True - m_xy[3,2] = True - - nump, p_xy = count_segments(m_xy) - - self.assertEqual(nump, 3) - self.assertTrue(np.all( - p_xy == np.array([[0,0,0], - [0,1,0], - [0,2,0], - [0,3,3], - [0,0,0], - [0,0,0]]))) - - - def test_distance_map(self): - m_xy = np.zeros([3,3], dtype=bool) - m_xy[1,1] = True - - d_xy = distance_map(m_xy) - - sqrt_2 = sqrt(2.0) - self.assertTrue(np.all(np.abs( - d_xy-np.array([[sqrt_2,1.0,sqrt_2],[1.0,0.0,1.0],[sqrt_2,1.0,sqrt_2]]) - <1e-12))) - - m_xy = np.zeros([5,3], dtype=bool) - m_xy[1,1] = True - m_xy[3,1] = True - - d_xy = distance_map(m_xy) - - self.assertTrue(np.all(np.abs( - d_xy-np.array([[sqrt_2,1.0,sqrt_2],[1.0,0.0,1.0], - [sqrt_2,1.0,sqrt_2],[1.0,0.0,1.0], - [sqrt_2,1.0,sqrt_2]]) - <1e-12))) - - m_xy = np.zeros([6,3], dtype=bool) - m_xy[1,1] = True - m_xy[3,1] = True - - d_xy = distance_map(m_xy) - - sqrt_5 = sqrt(5.0) - self.assertTrue(np.all(np.abs( - d_xy-np.array([[sqrt_2,1.0,sqrt_2],[1.0,0.0,1.0], - [sqrt_2,1.0,sqrt_2],[1.0,0.0,1.0], - [sqrt_2,1.0,sqrt_2],[sqrt_5,2.0,sqrt_5]]) - <1e-12))) - - - def test_perimeter(self): - m_xy = np.zeros([3,3], dtype=bool) - m_xy[1,1] = True - - i_xy = inner_perimeter(m_xy) - o_xy = outer_perimeter(m_xy) - - self.assertTrue(np.array_equal(i_xy, m_xy)) - self.assertTrue(np.array_equal(o_xy, np.array([[False,True, False], - [True, False,True ], - [False,True, False]]))) - - m_xy = np.zeros([5,3], dtype=bool) - m_xy[1,1] = True - m_xy[3,1] = True - - i_xy = inner_perimeter(m_xy) - o_xy = outer_perimeter(m_xy) - - self.assertTrue(np.array_equal(i_xy, np.array([[False,False,False], - [False,True, False], - [False,False,False], - [False,True, False], - [False,False,False]]))) - self.assertTrue(np.array_equal(o_xy, np.array([[False,True, False], - [True, False,True ], - [False,True, False], - [True, False,True ], - [False,True, False]]))) - -### - -if __name__ == '__main__': - unittest.main() diff --git a/tests/test_greens_function.py b/tests/test_greens_function.py deleted file mode 100644 index 87e46f53..00000000 --- a/tests/test_greens_function.py +++ /dev/null @@ -1,192 +0,0 @@ -# -# Copyright 2014-2015, 2020-2021 Lars Pastewka (U. Freiburg) -# -# matscipy - Materials science with Python at the atomic-scale -# https://github.com/libAtoms/matscipy -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014) James Kermode, King's College London -# Lars Pastewka, Karlsruhe Institute of Technology -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -from math import pi, sqrt - -import unittest - -import numpy as np - -import matscipytest -import matscipy.contact_mechanics.greens_function as gf -import matscipy.contact_mechanics.Hertz as Hertz - -### - -class TestGreensFunction(matscipytest.MatSciPyTestCase): - - def test_Hertz_displacements_square(self): - nx = 256 # Grid size - a = 32. # Contact radius - G, x, y = gf.real_to_reciprocal_space( - nx, nx, gf=gf.square_pressure__nonperiodic, - coordinates=True) - - r_sq = (x**2 + y**2)/a**2 - P = np.where(r_sq > 1., np.zeros_like(r_sq), np.sqrt(1.-r_sq)) - u = -np.fft.ifft2(G*np.fft.fft2(P)).real - # Note: contact modulus Es = 2 for the GF - uref = a/2. * Hertz.surface_displacements(np.sqrt(r_sq)) - - # Only the middle section of displacements is correct in for the - # free-space Green's function. - u = u[:nx//4, :nx//4] - uref = uref[:nx//4, :nx//4] - #np.savetxt('u.out', u) - #np.savetxt('u0.out', np.transpose([y[0,:nx//4], u[0,:]])) - #np.savetxt('uref.out', uref) - #np.savetxt('uref0.out', np.transpose([y[0,:nx//4], uref[0,:]])) - #np.savetxt('u_uref.out', u/uref) - self.assertTrue(np.max(np.abs((u-uref)/uref)) < 0.01) - - def test_Hertz_stress(self): - nx = 256 # Grid size - a = 32. # Contact radius - tol = 1e-2 - - # z: Depth at which to compute stress - # nu: Poisson - for z, nu in [ ( 16., 0.5 ), ( 32., 0.5 ), ( 16., 0.3 ), ( a/8, 1/3) ]: - ( Gxx, Gyy, Gzz, Gyz, Gxz, Gxy ), x, y = \ - gf.real_to_reciprocal_space( - nx, nx, gf=lambda x, y: - gf.point_traction__nonperiodic('Z', x, y, z, poisson=nu), - coordinates=True) - - r_sq = (x**2 + y**2)/a**2 - P = np.where(r_sq > 1., np.zeros_like(r_sq), np.sqrt(1.-r_sq)) - sxx = np.fft.ifft2(Gxx*np.fft.fft2(P)).real - syy = np.fft.ifft2(Gyy*np.fft.fft2(P)).real - szz = np.fft.ifft2(Gzz*np.fft.fft2(P)).real - syz = np.fft.ifft2(Gyz*np.fft.fft2(P)).real - sxz = np.fft.ifft2(Gxz*np.fft.fft2(P)).real - sxy = np.fft.ifft2(Gxy*np.fft.fft2(P)).real - - x, y, z = np.meshgrid(x, y, z, indexing='ij') - - sxx2, syy2, szz2, syz2, sxz2, sxy2 = \ - Hertz.stress_Cartesian(x/a, y/a, z/a, poisson=nu) - - m = np.abs(szz2[:nx//4,:nx//4,0]).max() - self.assertArrayAlmostEqual(sxx[:nx//4,:nx//4]/m, sxx2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(syy[:nx//4,:nx//4]/m, syy2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(szz[:nx//4,:nx//4]/m, szz2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(syz[:nx//4,:nx//4]/m, syz2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(sxz[:nx//4,:nx//4]/m, sxz2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(sxy[:nx//4,:nx//4]/m, sxy2[:nx//4,:nx//4,0]/m, tol) - - def test_Hertz_stress_tangential(self): - nx = 256 # Grid size - a = 32. # Contact radius - tol = 1e-2 - - # z: Depth at which to compute stress - # nu: Poisson - for z, nu in [ ( 16., 0.5 ), ( 32., 0.5 ), ( 16., 0.3 ), ( a/6, 1/3) ]: - ( Gxx, Gyy, Gzz, Gyz, Gxz, Gxy ), x, y = \ - gf.real_to_reciprocal_space( - nx, nx, gf=lambda x, y: - gf.point_traction__nonperiodic('X', x, y, z, poisson=nu), - coordinates=True) - - r_sq = (x**2 + y**2)/a**2 - P = np.where(r_sq > 1., np.zeros_like(r_sq), np.sqrt(1.-r_sq)) - sxx = np.fft.ifft2(Gxx*np.fft.fft2(P)).real - syy = np.fft.ifft2(Gyy*np.fft.fft2(P)).real - szz = np.fft.ifft2(Gzz*np.fft.fft2(P)).real - syz = np.fft.ifft2(Gyz*np.fft.fft2(P)).real - sxz = np.fft.ifft2(Gxz*np.fft.fft2(P)).real - sxy = np.fft.ifft2(Gxy*np.fft.fft2(P)).real - - x, y, z = np.meshgrid(x, y, z, indexing='ij') - - sxx2, syy2, szz2, syz2, sxz2, sxy2 = \ - Hertz.stress_for_tangential_loading(x/a, y/a, z/a, poisson=nu) - - # DEBUG CODE - #plt.figure(figsize=[15,4]) - #plt.subplot(1,3,1) - #plt.pcolormesh(np.fft.fftshift(sxx)[nx//4:3*nx//4,nx//4:3*nx//4]) - #plt.colorbar() - #plt.subplot(1,3,2) - #plt.pcolormesh(np.fft.fftshift(sxx2)[nx//4:3*nx//4,nx//4:3*nx//4,0]) - #plt.colorbar() - #plt.subplot(1,3,3) - #plt.pcolormesh(np.fft.fftshift(sxx-sxx2[:,:,0])[nx//4:3*nx//4,nx//4:3*nx//4]) - #plt.colorbar() - #plt.show() - - m = np.abs(szz2[:nx//4,:nx//4,0]).max() - self.assertArrayAlmostEqual(sxx[:nx//4,:nx//4]/m, sxx2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(syy[:nx//4,:nx//4]/m, syy2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(szz[:nx//4,:nx//4]/m, szz2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(syz[:nx//4,:nx//4]/m, syz2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(sxz[:nx//4,:nx//4]/m, sxz2[:nx//4,:nx//4,0]/m, tol) - self.assertArrayAlmostEqual(sxy[:nx//4,:nx//4]/m, sxy2[:nx//4,:nx//4,0]/m, tol) - - def test_min_ccg(self): - nx = 256 # Grid size - R = 256. # sphere radius - d = R/20. # penetration depth - G, x, y = gf.real_to_reciprocal_space( - nx, nx, gf=gf.square_pressure__nonperiodic, - coordinates=True) - - r_sq = (x**2 + y**2)/R**2 - h = np.where(r_sq > 1., (R-d)*np.ones_like(r_sq), (R-d)-R*np.sqrt(1.-r_sq)) - - # Contact radius - a = R*sqrt(d/R) - p0 = 2/pi*sqrt(d/R) - r_sq = (x**2 + y**2)/a**2 - p_analytic, sr, stheta = Hertz.surface_stress(np.sqrt(r_sq), poisson=0.5) - p_analytic *= p0 - - u, p = gf.min_ccg(h, G) - p /= 2 # E* of GF is 2 - - assert (p-p_analytic).max() < 1e-3 - -### - -if __name__ == '__main__': - unittest.main() - diff --git a/tests/test_hertz.py b/tests/test_hertz.py deleted file mode 100644 index 7624018c..00000000 --- a/tests/test_hertz.py +++ /dev/null @@ -1,103 +0,0 @@ -# -# Copyright 2014-2015, 2020 Lars Pastewka (U. Freiburg) -# 2014 James Kermode (Warwick U.) -# -# matscipy - Materials science with Python at the atomic-scale -# https://github.com/libAtoms/matscipy -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# - -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014) James Kermode, King's College London -# Lars Pastewka, Karlsruhe Institute of Technology -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -import unittest - -import numpy as np - -import matscipytest -import matscipy.contact_mechanics.Hertz as Hertz - -### - -class TestHertz(matscipytest.MatSciPyTestCase): - - def test_Hertz_centerline_stress(self): - z = np.linspace(0.0, 5.0, 101) - for nu in [ 0.3, 0.5 ]: - srr1, szz1 = Hertz.centerline_stress(z, poisson=nu) - stt2, srr2, szz2, srz2 = Hertz.stress(np.zeros_like(z), z, poisson=nu) - - self.assertTrue(np.max(np.abs(srr1-srr2)) < 1e-6) - self.assertTrue(np.max(np.abs(srr1-stt2)) < 1e-6) - self.assertTrue(np.max(np.abs(szz1-szz2)) < 1e-6) - - - def test_Hertz_surface_stress(self): - r = np.linspace(0.0, 5.0, 101) - for nu in [ 0.3, 0.5 ]: - pzz1, srr1, stt1 = Hertz.surface_stress(r, poisson=nu) - stt2, srr2, szz2, srz2 = Hertz.stress(r, np.zeros_like(r), poisson=nu) - - self.assertTrue(np.max(np.abs(pzz1+szz2)) < 1e-6) - self.assertTrue(np.max(np.abs(srr1-srr2)) < 1e-6) - self.assertTrue(np.max(np.abs(stt1-stt2)) < 1e-6) - - def test_Hertz_subsurface_stress(self): - nx = 51 # Grid size - a = 32. # Contact radius - - y = np.linspace(0, 3*a, nx) - z = np.linspace(0, 3*a, nx) - - y, z = np.meshgrid(y, z) - - x = np.zeros_like(y) - - # nu: Poisson - for nu in [0.3, 0.5]: - sxx, syy, szz, syz, sxz, sxy = \ - Hertz.stress_Cartesian(x/a, y/a, z/a, poisson=nu) - - r_sq = (x**2 + y**2)/a**2 - stt2, srr2, szz2, srz2 = \ - Hertz.stress(np.sqrt(r_sq), z/a, poisson=nu) - - self.assertTrue(np.max(np.abs(sxx-stt2)) < 1e-12) - self.assertTrue(np.max(np.abs(syy-srr2)) < 1e-12) - self.assertTrue(np.max(np.abs(szz-szz2)) < 1e-12) - self.assertTrue(np.max(np.abs(syz-srz2)) < 1e-12) - -### - -if __name__ == '__main__': - unittest.main() From a86df1a2653e05a15ef023d654a4d3bdce071206 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 13 Mar 2023 18:11:27 +0100 Subject: [PATCH 05/65] DOC: added dislocation module to api documentation --- docs/api_reference.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/api_reference.rst b/docs/api_reference.rst index 12025471..8cc1358c 100644 --- a/docs/api_reference.rst +++ b/docs/api_reference.rst @@ -8,3 +8,4 @@ API Reference ./api/neighbours ./api/numerical ./api/fracture_mechanics + ./api/dislocation From b59a9b8be2e1617ec26e2a36534e62d30887d26d Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 13 Mar 2023 19:11:54 +0100 Subject: [PATCH 06/65] DOC: added top level draft for dislocation --- docs/api/dislocation.rst | 4 ++++ docs/plasticity.rst | 4 ++++ 2 files changed, 8 insertions(+) create mode 100644 docs/api/dislocation.rst create mode 100644 docs/plasticity.rst diff --git a/docs/api/dislocation.rst b/docs/api/dislocation.rst new file mode 100644 index 00000000..effee202 --- /dev/null +++ b/docs/api/dislocation.rst @@ -0,0 +1,4 @@ +Dislocation +---------- + +.. automodule:: matscipy.dislocation diff --git a/docs/plasticity.rst b/docs/plasticity.rst new file mode 100644 index 00000000..b710c2c0 --- /dev/null +++ b/docs/plasticity.rst @@ -0,0 +1,4 @@ +Plasticity +========== + +Here's what you can do with Matscipy in the field of plasticity. \ No newline at end of file From 176b947001b05da456d13f9c329ccf8280cc9dba Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 13 Mar 2023 19:12:21 +0100 Subject: [PATCH 07/65] DOC: added plasticity to table of contents --- docs/index.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/index.rst b/docs/index.rst index b6127619..0eb8607e 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -46,6 +46,7 @@ ./calculators ./fracture_mechanics + ./plasticity ./elastic_constants ./api_reference From bfc4b6c326276f76e67fbda2635302b7d64cde6a Mon Sep 17 00:00:00 2001 From: Simon Wengert Date: Wed, 5 Apr 2023 15:23:47 +0200 Subject: [PATCH 08/65] ENH: added function to create sub-samples from gives list of atoms-objects --- matscipy/calculators/committee/utils.py | 86 +++++++++++++++++++++++++ matscipy/calculators/meson.build | 1 + 2 files changed, 87 insertions(+) create mode 100644 matscipy/calculators/committee/utils.py diff --git a/matscipy/calculators/committee/utils.py b/matscipy/calculators/committee/utils.py new file mode 100644 index 00000000..06fc4e75 --- /dev/null +++ b/matscipy/calculators/committee/utils.py @@ -0,0 +1,86 @@ +import numpy as np +import ase.io + + +def subsample(samples, output_files, num_subsets, num_subset_samples, keep_isolated_atoms=True): + """ + Draw sub-samples (without replacement) from given configurations and write to files. + + Parameter: + ---------- + samples: list(Atoms) + List of configurations to draw sub-samples from (e.g. full training set). + output_files: list(str / Path) + Target locations for sub-sampled sets of configurations. + num_subsets: int + Number of sub-sets to be drawn. + num_subset_samples: int + Number of configurations per sub-sets. + keep_isolated_atoms: bool, default True + Make isolated atoms (if present) be part of each sub-set. + + Returns: + -------- + subsamples: list(list(Atoms)) + Contains the lists of sub-sampled configurations. + """ + # keep track of position in original set of configurations + sample_atoms = [] + isolated_atoms = [] # keep isolated atoms for each sub-sample + for idx_i, atoms_i in enumerate(samples): + atoms_i.info['_Index_FullTrainingSet'] = idx_i + if keep_isolated_atoms and len(atoms_i) == 1: + isolated_atoms.append(atoms_i) + else: + sample_atoms.append(atoms_i) + + num_subset_samples -= len(isolated_atoms) + assert 1 < num_subset_samples <= len(sample_atoms), 'Negative `num_subset_samples` (after reduction by number of isolated atoms)' + assert len(output_files) == num_subsets, f'`outputs` requires `num_subsets` files to be specified.' + + subsample_indices = _get_subsample_indices(len(sample_atoms), num_subsets, num_subset_samples) + subsamples = [isolated_atoms + [sample_atoms[idx_i] for idx_i in idxs] for idxs in subsample_indices] + + for output_file_i, subsample_i in zip(output_files, subsamples): + ase.io.write(output_file_i, subsample_i) + + return subsamples + + +def _get_subsample_indices(num_samples, num_subsets, num_subset_samples): + """ + Draw indices for sub-samples (without replacement). + + Parameter: + ---------- + num_samples: int + Number of configurations to draw sub-samples from (e.g. size of full training set). + num_subsets: int + Number of sub-sets to be drawn. + num_subset_samples: int + Number of configurations per sub-sets. + + Returns: + -------- + subsample_indices: list(list(int)) + Contains the lists of indices representing sub-sampled configurations. + """ + indice_pool = np.arange(num_samples) + subsample_indices = [] + for _ in range(num_subsets): + if num_subset_samples <= len(indice_pool): + selected_indices = np.random.choice(indice_pool, num_subset_samples, False) + indice_pool = indice_pool[~np.isin(indice_pool, selected_indices)] + subsample_indices.append(selected_indices) + else: + selected_indices_part_1 = indice_pool + # re-fill pool with indices, taking account of already selected ones, + # in order to avoid duplicate selections + indice_pool = np.arange(num_samples) + indice_pool = indice_pool[~np.isin(indice_pool, selected_indices_part_1)] + selected_indices_part_2 = np.random.choice(indice_pool, num_subset_samples - len(selected_indices_part_1), False) + indice_pool = indice_pool[~np.isin(indice_pool, selected_indices_part_2)] + selected_indices = np.concatenate((selected_indices_part_1, selected_indices_part_2)) + subsample_indices.append(selected_indices) + + return subsample_indices diff --git a/matscipy/calculators/meson.build b/matscipy/calculators/meson.build index c5eeed89..3479a15f 100644 --- a/matscipy/calculators/meson.build +++ b/matscipy/calculators/meson.build @@ -17,6 +17,7 @@ python.install_sources( subdir('eam') subdir('ewald') +subdir('committee') subdir('manybody') subdir('mcfm') subdir('pair_potential') From ebd3940f31b40e67e930a6df3517c4973e60c1c6 Mon Sep 17 00:00:00 2001 From: Simon Wengert Date: Wed, 5 Apr 2023 15:27:40 +0200 Subject: [PATCH 09/65] ENH: added implementation of committee approach Besides the Calculator class (CommitteeUncertainty) itself 2 more classes (Committee, CommitteeMember) are implemented that are doing the groundwork for the actual Calculator. Moreover, enabled logging for the implementation. --- matscipy/calculators/committee/committee.py | 456 ++++++++++++++++++++ matscipy/calculators/committee/log.py | 65 +++ 2 files changed, 521 insertions(+) create mode 100644 matscipy/calculators/committee/committee.py create mode 100644 matscipy/calculators/committee/log.py diff --git a/matscipy/calculators/committee/committee.py b/matscipy/calculators/committee/committee.py new file mode 100644 index 00000000..c31a8262 --- /dev/null +++ b/matscipy/calculators/committee/committee.py @@ -0,0 +1,456 @@ +import warnings +import logging +from pathlib import Path +from collections import Counter + +import numpy as np +import ase.io +from ase.calculators.calculator import Calculator, all_changes + + +logger = logging.getLogger('matscipy.calculators.committee') + + +class CommitteeUncertainty(Calculator): + """ + Calculator for a committee of machine learned interatomic potentials (MLIP). + + The class assumes individual members of the committee already exist (i.e. their + training is performed externally). Instances of this class are initialized with + these committee members and results (energy, forces) are calculated as average + over these members. In addition to these values, also the uncertainty (standard + deviation) is calculated. + + The idea for this Calculator class is based on the following publication: + Musil et al., J. Chem. Theory Comput. 15, 906−915 (2019) + https://pubs.acs.org/doi/full/10.1021/acs.jctc.8b00959 + + Parameter: + ---------- + committee: Committee-instance + Representation for a collection of Calculators. + atoms : ase-Atoms, optional default=None + Optional object to which the calculator will be attached. + """ + + def __init__(self, committee, atoms=None): + + self.implemented_properties = ['energy', 'forces', 'stress'] + + self.committee = committee + + super().__init__(atoms=atoms) + + logger.info('Initialized committee uncertainty calculator') + for line_i in self.committee.__repr__().splitlines(): + logger.debug(line_i) + + def calculate(self, atoms=None, properties=['energy', 'forces', 'stress'], system_changes=all_changes): + """Calculates committee (mean) values and variances.""" + + logger.info(f'Calculating properties {properties} with committee') + super().calculate(atoms, properties, system_changes) + + property_committee = {k_i: [] for k_i in properties} + + for cm_i in self.committee.members: + cm_i.calculator.calculate(atoms=atoms, properties=properties, system_changes=system_changes) + + for p_i in properties: + property_committee[p_i].append(cm_i.calculator.results[p_i]) + + for p_i in properties: + self.results[p_i] = np.mean(property_committee[p_i], axis=0) + self.results[f'{p_i}_uncertainty'] = np.sqrt(np.var(property_committee[p_i], ddof=1, axis=0)) + + if self.committee.is_calibrated_for(p_i): + self.results[f'{p_i}_uncertainty'] = self.committee.scale_uncertainty(self.results[f'{p_i}_uncertainty'], p_i) + else: + warnings.warn(f'Uncertainty estimation has not been calibrated for {p_i}.') + + +class Committee: + """ + Instances of this class represent a committee of models. + + It's use is to store the ```CommitteeMember```s representing the committee model + and to calibrate the obtained uncertainties (required when sub-sampling is used + to create the training data of the committee members). + + Parameter: + ---------- + members: list(M) + List of ```CommitteeMember``` instances representing the committee of (here `M`) models. + """ + def __init__(self, members=None): + self.members = [] if members is None else members + + logger.info('Initialized committee') + for line_i in self.__repr__().splitlines(): + logger.debug(line_i) + + @property + def members(self): + """List with committee members.""" + return self._members + + @members.setter + def members(self, members): + """Set list with committee members.""" + for member_i in members: + self._check_member_type(member_i) + self._members = members + logger.info(f'Set {len(self.members)} members to represent the committee') + self._update() + + @property + def number(self): + """Number of committee members.""" + return self._number + + @property + def atoms(self): + """Combined Atoms/samples in the committee.""" + return self._atoms + + @property + def ids(self): + """Identifiers of atoms/samples in the committee.""" + return self._ids + + @property + def id_to_atoms(self): + """Dictionary to translate identifiers to Atoms-objects.""" + return self._id_to_atoms + + @property + def id_counter(self): + """Counter-object for identifier appearances in the committee.""" + return self._id_counter + + @property + def alphas(self): + """(Linear) scaling factors for committee uncertainties.""" + return self._alphas + + @property + def calibrated_for(self): + """Set of properties the committee has been calibrated for.""" + return self.alphas.keys() + + @property + def validation_set(self): + """List of Atoms-objects.""" + if not self._validation_set: + msg = '`Committee.set_internal_validation_set()` has not been called or ' + \ + '`Committee`-instance has been altered since last call.' + logger.warning(msg) + warnings.warn(msg) + return self._validation_set + + def _update(self): + """Update status when ```Committee```-instance has been altered.""" + self._number = len(self.members) + self._atoms = [atoms_ij for cm_i in self.members for atoms_ij in cm_i.atoms] + self._ids = [id_ij for cm_i in self.members for id_ij in cm_i.ids] + self._id_to_atoms = {id_i: atoms_i for id_i, atoms_i in zip(self.ids, self.atoms)} + self._id_counter = Counter(self.ids) + self._validation_set = [] + self._alphas = {} + logger.info('Updated committee status') + + def add_member(self, member): + """Extend committee by new ```member``` (i.e. ```CommitteeMember```-instance).""" + self._check_member_type(member) + self.members.append(member) + logger.info('Added +1 member to the committee') + self._update() + + def __add__(self, member): + """Extend committee by new ```member``` (i.e. ```CommitteeMember```-instance).""" + self._check_member_type(member) + self.add_member(member) + return self + + @staticmethod + def _check_member_type(member): + """Make sure ```member``` is of type ```CommitteeMember```.""" + assert isinstance(member, CommitteeMember), \ + f'Members of `Committee` need to be of type `CommitteeMember`. Found {type(member)}' + + def set_internal_validation_set(self, appearance_threshold): + """ + Define a validation set based on the Atoms-objects of sub-sampled committee training sets. + + Parameter: + ---------- + appearance_threshold: int + Number of times a sample for the validation set + is maximally allowed to appear across the training sets + of committee members. + """ + if self._alphas: + msg = '`alphas` will be reset to avoid inconsistencies with new validation set.' + logger.warning(msg) + warnings.warn(msg) + self._reset_calibration_parameters() + + assert 0 < appearance_threshold <= self.number - 2 + + self._validation_set = [] + for id_i, appearance_i in self.id_counter.most_common()[::-1]: + if appearance_i < appearance_threshold: + break + self._validation_set.append(self.id_to_atoms[id_i]) + + logger.info(f'Set internal validation set with {len(self.validation_set)} entries') + + def _reset_calibration_parameters(self): + """Reset parameters obtained from calling ```self.calibrate()```.""" + self._alphas = {} + logger.info('Reset calibration parameters') + + def calibrate(self, prop, key, location, system_changes=all_changes): + """ + Obtain parameters to properly scale committee uncertainties and make + them available as an attribute (```alphas```) with another associated + attribute (```calibrated_for```) providing information about the property + for which the uncertainty will be scaled by it. + + Parameter: + ---------- + properties: list(str) + Properties for which the calibration will determine scaling factors. + key: str + Key under which the reference values in the validation set are stored + (i.e. under Atoms.info[```key```] / Atoms.arrays[```key```]). + location: str + Either 'info' or 'arrays'. + """ + assert location in ['info', 'arrays'], f'`location` must be \'info\' or \'arrays\', not \'{location}\'.' + + validation_ref = [np.asarray(getattr(sample_i, location)[key]).flatten() for sample_i in self.validation_set] + validation_pred, validation_pred_var = [], [] + + for idx_i, sample_i in enumerate(self.validation_set): + + sample_committee_pred = [] + + for cm_j in self.members: + + if cm_j.is_sample_in_atoms(sample_i): + continue + + cm_j.calculator.calculate(atoms=sample_i, properties=[prop], system_changes=system_changes) + sample_committee_pred.append(cm_j.calculator.results[prop]) + + validation_pred.append(np.mean(sample_committee_pred, axis=0).flatten()) + validation_pred_var.append(np.var(sample_committee_pred, ddof=1, axis=0).flatten()) + + # For symmetry-reasons it can happen that e.g. all values for a force component of an atom are equal. + # This would lead to a division-by-zero error in self._calculate_alpha() due to zero-variances. + validation_ref = np.concatenate(validation_ref) + validation_pred = np.concatenate(validation_pred) + validation_pred_var = np.concatenate(validation_pred_var) + ignore_indices = np.where(validation_pred_var == 0)[0] + validation_ref = np.delete(validation_ref, ignore_indices) + validation_pred = np.delete(validation_pred, ignore_indices) + validation_pred_var = np.delete(validation_pred_var, ignore_indices) + + self._alphas.update( + {prop: self._calculate_alpha( + vals_ref=validation_ref, + vals_pred=validation_pred, + vars_pred=validation_pred_var, + ) + }) + + logger.info(f'Calibrated committee for property \'{prop}\'') + logger.debug(f'\talpha = {self.alphas[prop]}') + + def is_calibrated_for(self, prop): + """Check whether committee has been calibrated for ```prop```.""" + return prop in self.calibrated_for + + def _calculate_alpha(self, vals_ref, vals_pred, vars_pred): + """ + Get (linear) uncertainty scaling factor alpha. + + This implementation is based on: + Imbalzano et al., J. Chem. Phys. 154, 074102 (2021) + https://doi.org/10.1063/5.0036522 + + Parameter: + ---------- + vals_ref: ndarray(N) + Reference values for validation set samples. + vals_pred: ndarray(N) + Values predicted by the committee for validation set samples. + vars_pred: ndarray(N) + Variance predicted by the committee for validation set samples. + + Returns: + -------- + (Linear) uncertainty scaling factor alpha. + """ + N_val = len(vals_ref) + M = self.number + alpha_squared = -1/M + (M - 3)/(M - 1) * 1/N_val * np.sum(np.power(vals_ref-vals_pred, 2) / vars_pred) + assert alpha_squared > 0, f'Obtained negative value for `alpha_squared`: {alpha_squared}' + return np.sqrt(alpha_squared) + + def scale_uncertainty(self, value, prop): + """ + Scale uncertainty ```value``` obtained with the committee according to the calibration + for the corresponding property (```prop```). + + Parameter: + ---------- + value: float / ndarray + Represents the uncertainty values (e.g. energy, forces) to be scaled. + prop: str + The property associated with ```value``` (for which the committee needs to be calibrated). + + Returns: + -------- + Scaled input ```value```. + """ + return self.alphas[prop] * value + + def __repr__(self): + s = '' + + s_i = f'Committee Status\n' + s += s_i + s += '='*len(s_i) + '\n\n' + + s += f'# members: {self.number:>10d}\n' + s += f'# atoms: {len(self.atoms):>10d}\n' + s += f'# ids: {len(self.ids):>10d}\n' + s += f'# atoms validation set: {len(self._validation_set):>10d}\n' + if not self.calibrated_for: + s += f'calibrated for: {"-":>10}\n' + else: + s += f'calibrated for:\n' + for p_i in sorted(self.calibrated_for): + s += f'{"":>4s}{p_i:<18}{self.alphas[p_i]:>18}\n' + + for idx_i, cm_i in enumerate(self.members): + s += '\n\n' + s_i = f'Committee Member {idx_i}:\n' + s += s_i + s += '-'*len(s_i) + '\n' + s += cm_i.__repr__() + + return s + + +class CommitteeMember: + """ + Lightweight class defining a member (i.e. a sub-model) of a committee model. + + Parameter: + ---------- + calculator: Calculator + Instance of a Calculator-class (or heirs e.g. quippy.potential.Potential) + representing a machine-learned model. + training_data: str / Path / list(Atoms), optional default=None + Path to or Atoms of (sub-sampled) training set used to create the machine-learned model + defined by the ```calculator```. + """ + def __init__(self, calculator, training_data=None): + self._calculator = calculator + + self._filename = 'no filename' + self._atoms = [] + self._ids = [] + + if training_data is not None: + self.set_training_data(training_data) + + logger.info('Created committee member') + for line_i in self.__repr__().splitlines(): + logger.debug(line_i) + + @property + def calculator(self): + """Model of the committee member.""" + return self._calculator + + @property + def filename(self): + """Path to the atoms/samples in the committee member.""" + return self._filename + + @filename.setter + def filename(self, filename): + """Set path to the atoms/samples in the committee member.""" + msg = 'Use `set_training_data()` to modify the committee member' + logger.error(msg) + raise RuntimeError(msg) + + @property + def atoms(self): + """Atoms/samples in the committee member.""" + return self._atoms + + @atoms.setter + def atoms(self, atoms): + """Set Atoms/samples in the committee member.""" + msg = 'Use `set_training_data()` to modify the committee member' + logger.error(msg) + raise RuntimeError(msg) + + @property + def ids(self): + """Identifiers of atoms/samples in the committee member.""" + return self._ids + + @ids.setter + def ids(self, ids): + """Set identifiers of atoms/samples in the committee member.""" + msg = 'Use `set_training_data()` to modify the committee member' + logger.error(msg) + raise RuntimeError(msg) + + def set_training_data(self, training_data): + """ + Read in and store the training data of this committee members from the passed ```filename```. + + Parameter: + ---------- + training_data: str / Path / list(Atoms), optional default=None + Path to or Atoms of (sub-sampled) training set used to create the machine-learned model + defined by the ```calculator```. Individual Atoms need an Atoms.info['_Index_FullTrainingset'] + for unique identification. + """ + if len(self.atoms) > 0: + msg = 'Overwriting current training data.' + logger.warning(msg) + warnings.warn(msg) + + if isinstance(training_data, (str, Path)): + self._filename = Path(training_data) + self._atoms = ase.io.read(self.filename, ':') + elif isinstance(training_data, list): + self._filename = 'No Filename' + self._atoms = training_data + self._ids = [atoms_i.info['_Index_FullTrainingSet'] for atoms_i in self.atoms] + + def is_sample_in_atoms(self, sample): + """Check if passed Atoms-object is part of this committee member (by comparing identifiers).""" + if '_Index_FullTrainingSet' not in sample.info: + msg = 'Can\'t test if `sample` is in `atoms`. `sample` has no Atoms.info[\'_Index_FullTrainingSet\']' + logger.error(msg) + raise RuntimeError(msg) + else: + return sample.info['_Index_FullTrainingSet'] in self.ids + + def __repr__(self): + s = '' + s += f'calculator: {str(self.calculator.__class__):>60s}\n' + s += f'filename: {str(self.filename):>60s}\n' + s += f'# Atoms: {len(self.atoms):>60d}\n' + s += f'# IDs: {len(self.ids):>60d}' + return s + diff --git a/matscipy/calculators/committee/log.py b/matscipy/calculators/committee/log.py new file mode 100644 index 00000000..ba74f550 --- /dev/null +++ b/matscipy/calculators/committee/log.py @@ -0,0 +1,65 @@ +import os +import logging + + +def create_logger(name, level='warning', log_file=None): + """ + Create a logger with defined level, and some nice formatter and handler. + + Parameter: + ---------- + name: str + Name of the logger. + + level: str, optional default='warning' + The sensitivity level of both the logger and the handler. + Allowed options are 'debug', 'info', 'warning', 'error' and 'critical'. + + log_file: str, optional default=None + Path to the file, in case you want to log to a file rather than standard out. + + Returns: + -------- + logger: logging.Logger + The respective logger. + """ + + levels = {'debug': logging.DEBUG, + 'info': logging.INFO, + 'warning': logging.WARNING, + 'error': logging.ERROR, + 'critical': logging.CRITICAL} + + logger = logging.getLogger(name) + logger.setLevel(levels[level]) + + # create console handler and set level to debug + if not log_file: + ch = logging.StreamHandler() + else: + ch = logging.FileHandler(os.path.abspath(log_file)) + + ch.setLevel(levels[level]) + + # create formatter + formatter = logging.Formatter('%(asctime)s: [%(levelname)s] %(name)s : %(message)s') + ch.setFormatter(formatter) + logger.addHandler(ch) + + return logger + + +def set_logging(level='warning', log_file=None): + """ + Set the global logging level (and corresponding file location). + + Parameter: + ---------- + level: str, optional default='warning' + The sensitivity level of both the logger and the handler. + Allowed options are 'debug', 'info', 'warning', 'error' and 'critical'. + + log_file: str, optional default=None + Path to the file, in case you want to log to a file rather than standard out. + """ + logger = create_logger('ape', level=level, log_file=log_file) From ebc85a4a792965e946c1b9ae06281517fa7380d3 Mon Sep 17 00:00:00 2001 From: Simon Wengert Date: Wed, 5 Apr 2023 15:28:39 +0200 Subject: [PATCH 10/65] ENH: added __init__.py and updated meson.build for committee approach implementation --- matscipy/calculators/committee/__init__.py | 5 +++++ matscipy/calculators/committee/meson.build | 15 +++++++++++++++ 2 files changed, 20 insertions(+) create mode 100644 matscipy/calculators/committee/__init__.py create mode 100644 matscipy/calculators/committee/meson.build diff --git a/matscipy/calculators/committee/__init__.py b/matscipy/calculators/committee/__init__.py new file mode 100644 index 00000000..cb39b015 --- /dev/null +++ b/matscipy/calculators/committee/__init__.py @@ -0,0 +1,5 @@ +"""Implements the Committee (of Models) approach.""" + +from .committee import CommitteeUncertainty, Committee, CommitteeMember +from .log import set_logging +from .utils import subsample diff --git a/matscipy/calculators/committee/meson.build b/matscipy/calculators/committee/meson.build new file mode 100644 index 00000000..151ff639 --- /dev/null +++ b/matscipy/calculators/committee/meson.build @@ -0,0 +1,15 @@ +# https://mesonbuild.com/Python-module.html + +# Pure Python sources +python_sources = [ + '__init__.py', + 'committee.py', + 'log.py', + 'utils.py' +] + +# Install pure Python +python.install_sources( + python_sources, + subdir: 'matscipy/calculators/committee' +) From 92e5931c1d529bba64cc2ff17b1243e756ef83a1 Mon Sep 17 00:00:00 2001 From: Simon Wengert Date: Wed, 5 Apr 2023 15:29:29 +0200 Subject: [PATCH 11/65] TST: added tests for committee approach --- tests/committee_data/committee_0/fit/GAP.xml | 996 +++++++++++++ tests/committee_data/committee_0/train.xyz | 75 + tests/committee_data/committee_1/fit/GAP.xml | 1286 ++++++++++++++++ tests/committee_data/committee_1/train.xyz | 75 + tests/committee_data/committee_2/fit/GAP.xml | 1257 ++++++++++++++++ tests/committee_data/committee_2/train.xyz | 75 + tests/committee_data/committee_3/fit/GAP.xml | 1025 +++++++++++++ tests/committee_data/committee_3/train.xyz | 75 + tests/committee_data/committee_4/fit/GAP.xml | 1170 +++++++++++++++ tests/committee_data/committee_4/train.xyz | 75 + tests/committee_data/committee_5/fit/GAP.xml | 1112 ++++++++++++++ tests/committee_data/committee_5/train.xyz | 75 + tests/committee_data/committee_6/fit/GAP.xml | 1199 +++++++++++++++ tests/committee_data/committee_6/train.xyz | 75 + tests/committee_data/committee_7/fit/GAP.xml | 1083 ++++++++++++++ tests/committee_data/committee_7/train.xyz | 75 + tests/committee_data/committee_8/fit/GAP.xml | 967 ++++++++++++ tests/committee_data/committee_8/train.xyz | 75 + tests/committee_data/committee_9/fit/GAP.xml | 1315 +++++++++++++++++ tests/committee_data/committee_9/train.xyz | 75 + tests/committee_data/test_data.xyz | 10 + .../committee_data/training_data_minimal.xyz | 10 + tests/committee_data/validation_set.xyz | 150 ++ tests/test_committee.py | 214 +++ 24 files changed, 12544 insertions(+) create mode 100644 tests/committee_data/committee_0/fit/GAP.xml create mode 100644 tests/committee_data/committee_0/train.xyz create mode 100644 tests/committee_data/committee_1/fit/GAP.xml create mode 100644 tests/committee_data/committee_1/train.xyz create mode 100644 tests/committee_data/committee_2/fit/GAP.xml create mode 100644 tests/committee_data/committee_2/train.xyz create mode 100644 tests/committee_data/committee_3/fit/GAP.xml create mode 100644 tests/committee_data/committee_3/train.xyz create mode 100644 tests/committee_data/committee_4/fit/GAP.xml create mode 100644 tests/committee_data/committee_4/train.xyz create mode 100644 tests/committee_data/committee_5/fit/GAP.xml create mode 100644 tests/committee_data/committee_5/train.xyz create mode 100644 tests/committee_data/committee_6/fit/GAP.xml create mode 100644 tests/committee_data/committee_6/train.xyz create mode 100644 tests/committee_data/committee_7/fit/GAP.xml create mode 100644 tests/committee_data/committee_7/train.xyz create mode 100644 tests/committee_data/committee_8/fit/GAP.xml create mode 100644 tests/committee_data/committee_8/train.xyz create mode 100644 tests/committee_data/committee_9/fit/GAP.xml create mode 100644 tests/committee_data/committee_9/train.xyz create mode 100644 tests/committee_data/test_data.xyz create mode 100644 tests/committee_data/training_data_minimal.xyz create mode 100644 tests/committee_data/validation_set.xyz create mode 100644 tests/test_committee.py diff --git a/tests/committee_data/committee_0/fit/GAP.xml b/tests/committee_data/committee_0/fit/GAP.xml new file mode 100644 index 00000000..a16eec98 --- /dev/null +++ b/tests/committee_data/committee_0/fit/GAP.xml @@ -0,0 +1,996 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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0.00000000 +O 0.80590852 0.00000000 -0.00000000 117.29393474 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.60647290639787 _Index_FullTrainingSet=20 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.44114823 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.40329283 -0.00000000 0.00000000 +O 3.76045397 0.00000000 0.00000000 -0.03785541 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-224.71118709270146 _Index_FullTrainingSet=6 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 2.79326447 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 5.27300225 0.00000000 0.00000000 +O 1.57863579 0.00000000 0.00000000 -8.06626672 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-222.84654100986018 _Index_FullTrainingSet=8 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 5.23807173 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.13871257 -0.00000000 0.00000000 +O 1.89681761 0.00000000 0.00000000 -4.09935916 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.27338395943738 _Index_FullTrainingSet=4 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 0.91351245 -0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 7.72031813 -0.00000000 -0.00000000 +O 1.30590852 0.00000000 0.00000000 -8.63383059 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59741490539048 _Index_FullTrainingSet=24 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.45734666 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.45366451 -0.00000000 -0.00000000 +O 4.39681761 0.00000000 0.00000000 -0.00368215 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.8546595384513 _Index_FullTrainingSet=3 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 -0.46203254 -0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -4.81053931 0.00000000 0.00000000 +O 1.12409033 0.00000000 -0.00000000 5.27257185 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.5714360325709 _Index_FullTrainingSet=2 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 -2.80401720 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -28.56194611 -0.00000000 -0.00000000 +O 0.98772670 0.00000000 -0.00000000 31.36596331 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-223.4911578192216 _Index_FullTrainingSet=7 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 4.29641538 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 1.16211508 0.00000000 0.00000000 +O 1.76045397 0.00000000 0.00000000 -5.45853046 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.94891756871223 _Index_FullTrainingSet=5 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.77197494 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 8.14145915 0.00000000 0.00000000 +O 1.44227215 0.00000000 0.00000000 -9.91343409 -0.00000000 0.00000000 diff --git a/tests/committee_data/test_data.xyz b/tests/committee_data/test_data.xyz new file mode 100644 index 00000000..107af1ff --- /dev/null +++ b/tests/committee_data/test_data.xyz @@ -0,0 +1,10 @@ +3 +Properties=species:S:1:pos:R:3:forces_uncertainty:R:3:forces:R:3 E_dftbplus_d4=-221.94385707541198 energy_uncertainty=0.1603104179989306 energy=-221.87105094069238 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 111.71334429 0.00000000 0.00000000 -7.31536008 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 109.91214616 0.00000000 0.00000000 10.02511684 0.00000000 0.00000000 +O 2.16954488 0.00000000 0.00000000 10.11950003 0.00000000 0.00000000 -2.70975676 0.00000000 0.00000000 +3 +Properties=species:S:1:pos:R:3:forces_uncertainty:R:3:forces:R:3 E_dftbplus_d4=-221.824940050398 energy_uncertainty=0.15362723508270007 energy=-221.7526814619821 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 111.24134892 0.00000000 0.00000000 -7.52347317 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 110.20264439 0.00000000 0.00000000 10.01950621 0.00000000 0.00000000 +O 2.21499943 0.00000000 0.00000000 7.99459285 0.00000000 0.00000000 -2.49603304 0.00000000 0.00000000 diff --git a/tests/committee_data/training_data_minimal.xyz b/tests/committee_data/training_data_minimal.xyz new file mode 100644 index 00000000..811a5c23 --- /dev/null +++ b/tests/committee_data/training_data_minimal.xyz @@ -0,0 +1,10 @@ +3 +Properties=species:S:1:pos:R:3 pbc="F F F" _Index_FullTrainingSet=3 +O -1.16954488 -0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 +O 0.66954488 0.00000000 -0.00000000 +3 +Properties=species:S:1:pos:R:3 pbc="F F F" _Index_FullTrainingSet=4 +O -1.16954488 -0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 +O 0.71499943 0.00000000 -0.00000000 diff --git a/tests/committee_data/validation_set.xyz b/tests/committee_data/validation_set.xyz new file mode 100644 index 00000000..ff86a995 --- /dev/null +++ b/tests/committee_data/validation_set.xyz @@ -0,0 +1,150 @@ +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-222.84654100986018 _Index_FullTrainingSet=8 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 5.23807173 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.13871257 -0.00000000 0.00000000 +O 1.89681761 0.00000000 0.00000000 -4.09935916 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.27338395943738 _Index_FullTrainingSet=4 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 0.91351245 -0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 7.72031813 -0.00000000 -0.00000000 +O 1.30590852 0.00000000 0.00000000 -8.63383059 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-188.22610189109787 _Index_FullTrainingSet=0 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 -13.18254044 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -257.02423317 -0.00000000 -0.00000000 +O 0.66954488 0.00000000 -0.00000000 270.20677361 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.596418674779 _Index_FullTrainingSet=27 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.46023184 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.45888014 0.00000000 0.00000000 +O 4.85136306 0.00000000 0.00000000 -0.00135170 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-223.4911578192216 _Index_FullTrainingSet=7 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 4.29641538 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 1.16211508 0.00000000 0.00000000 +O 1.76045397 0.00000000 0.00000000 -5.45853046 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.68388041239854 _Index_FullTrainingSet=16 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.41151681 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.11273554 -0.00000000 -0.00000000 +O 3.16954488 0.00000000 0.00000000 -0.29878127 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.00832799937447 _Index_FullTrainingSet=13 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.39820594 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -5.26494652 0.00000000 0.00000000 +O 2.66954488 0.00000000 0.00000000 -1.13325942 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.5714360325709 _Index_FullTrainingSet=2 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 -2.80401720 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -28.56194611 -0.00000000 -0.00000000 +O 0.98772670 0.00000000 -0.00000000 31.36596331 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.61324555915004 _Index_FullTrainingSet=19 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.43517124 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.37172473 0.00000000 0.00000000 +O 3.62409033 0.00000000 0.00000000 -0.06344651 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.18745195749605 _Index_FullTrainingSet=12 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.39120750 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -4.88804952 -0.00000000 -0.00000000 +O 2.53318124 0.00000000 0.00000000 -1.50315798 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.824940050398 _Index_FullTrainingSet=10 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.24287653 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -3.70803465 0.00000000 0.00000000 +O 2.21499943 0.00000000 0.00000000 -2.53484188 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.42052870077032 _Index_FullTrainingSet=11 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.36550402 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -4.44296696 -0.00000000 -0.00000000 +O 2.39681761 0.00000000 0.00000000 -1.92253706 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-222.20514193329046 _Index_FullTrainingSet=9 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 5.99134183 -0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -2.93254764 0.00000000 -0.00000000 +O 2.07863579 0.00000000 0.00000000 -3.05879419 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5995249334067 _Index_FullTrainingSet=22 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.45173564 -0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.44051253 0.00000000 -0.00000000 +O 4.07863579 0.00000000 0.00000000 -0.01122311 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.75604187066236 _Index_FullTrainingSet=15 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.40427464 -0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -5.89407624 0.00000000 -0.00000000 +O 2.98772670 0.00000000 0.00000000 -0.51019840 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-224.71118709270146 _Index_FullTrainingSet=6 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 2.79326447 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 5.27300225 0.00000000 0.00000000 +O 1.57863579 0.00000000 0.00000000 -8.06626672 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.8546595384513 _Index_FullTrainingSet=3 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 -0.46203254 -0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -4.81053931 0.00000000 0.00000000 +O 1.12409033 0.00000000 -0.00000000 5.27257185 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59804440543138 _Index_FullTrainingSet=23 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.45544159 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.44969893 0.00000000 0.00000000 +O 4.26045397 0.00000000 0.00000000 -0.00574265 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.94891756871223 _Index_FullTrainingSet=5 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.77197494 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 8.14145915 0.00000000 0.00000000 +O 1.44227215 0.00000000 0.00000000 -9.91343409 -0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-213.34666496621588 _Index_FullTrainingSet=1 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 -8.21686791 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -109.07706683 -0.00000000 0.00000000 +O 0.80590852 0.00000000 -0.00000000 117.29393474 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.84023047855052 _Index_FullTrainingSet=14 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.40104399 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -5.66627525 -0.00000000 0.00000000 +O 2.85136306 0.00000000 0.00000000 -0.73476875 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5969997331105 _Index_FullTrainingSet=25 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.45867060 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.45615520 0.00000000 0.00000000 +O 4.53318124 0.00000000 0.00000000 -0.00251539 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5966249806233 _Index_FullTrainingSet=26 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.45976291 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.45806603 0.00000000 0.00000000 +O 4.71499943 0.00000000 0.00000000 -0.00169688 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59620241228862 _Index_FullTrainingSet=28 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.46056817 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.45951876 -0.00000000 0.00000000 +O 5.03318124 0.00000000 0.00000000 -0.00104941 -0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.60152394441027 _Index_FullTrainingSet=21 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.44779275 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.42899072 -0.00000000 0.00000000 +O 3.94227215 0.00000000 0.00000000 -0.01880203 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.60647290639787 _Index_FullTrainingSet=20 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.44114823 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.40329283 -0.00000000 0.00000000 +O 3.76045397 0.00000000 0.00000000 -0.03785541 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.65076073785679 _Index_FullTrainingSet=17 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.41845008 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.22497409 0.00000000 0.00000000 +O 3.30590852 0.00000000 0.00000000 -0.19347599 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.62958465221521 _Index_FullTrainingSet=18 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.42581898 -0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.30380735 0.00000000 0.00000000 +O 3.44227215 0.00000000 0.00000000 -0.12201163 -0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59607081530464 _Index_FullTrainingSet=29 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.46069926 0.00000000 -0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.45981446 -0.00000000 0.00000000 +O 5.16954488 0.00000000 0.00000000 -0.00088479 0.00000000 -0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59741490539048 _Index_FullTrainingSet=24 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 6.45734666 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -6.45366451 -0.00000000 -0.00000000 +O 4.39681761 0.00000000 0.00000000 -0.00368215 0.00000000 0.00000000 diff --git a/tests/test_committee.py b/tests/test_committee.py new file mode 100644 index 00000000..f2089c7f --- /dev/null +++ b/tests/test_committee.py @@ -0,0 +1,214 @@ +import os +import re +import copy +import pathlib +import pytest +import numpy as np + +import ase.io +import ase.calculators.emt +import quippy.potential + +import matscipy.calculators.committee + + +@pytest.fixture +def committeemember(): + member = matscipy.calculators.committee.CommitteeMember(calculator=ase.calculators.emt.EMT()) + training_data = os.path.join(f'{os.path.dirname(__file__)}/committee_data/training_data_minimal.xyz') + member.set_training_data(training_data) + return member + + +@pytest.fixture +def committee_minimal(committeemember): + committee = matscipy.calculators.committee.Committee( + members=[copy.deepcopy(committeemember), copy.deepcopy(committeemember)] + ) + return committee + + +@pytest.fixture +def committee(): + committee = matscipy.calculators.committee.Committee() + for idx_i in range(10): + basepath_i = os.path.join(f'{os.path.dirname(__file__)}/committee_data/committee_{idx_i}') + committee += matscipy.calculators.committee.CommitteeMember( + calculator=quippy.potential.Potential(param_filename=f'{basepath_i}/fit/GAP.xml'), + training_data=f'{basepath_i}/train.xyz' + ) + return committee + + +@pytest.fixture +def committee_calibrated(committee): + committee.set_internal_validation_set(appearance_threshold=3) + committee.calibrate(prop='energy', key='E_dftbplus_d4', location='info') + committee.calibrate(prop='forces', key='F_dftbplus_d4', location='arrays') + return committee + + +def test_committeemember_initialize(): + matscipy.calculators.committee.CommitteeMember(calculator=ase.calculators.emt.EMT()) + + training_data = os.path.join(f'{os.path.dirname(__file__)}/committee_data/training_data_minimal.xyz') + matscipy.calculators.committee.CommitteeMember(calculator=ase.calculators.emt.EMT(), + training_data=training_data) + matscipy.calculators.committee.CommitteeMember(calculator=ase.calculators.emt.EMT(), + training_data=ase.io.read(training_data, ':')) + + +def test_committeemember_set_training_data(committeemember): + training_data = os.path.join(f'{os.path.dirname(__file__)}/committee_data/training_data_minimal.xyz') + + with pytest.warns(Warning, match=re.escape('Overwriting current training data.')): + committeemember.set_training_data(training_data) + with pytest.warns(Warning, match=re.escape('Overwriting current training data.')): + committeemember.set_training_data(pathlib.Path(training_data)) + with pytest.warns(Warning, match=re.escape('Overwriting current training data.')): + committeemember.set_training_data(ase.io.read(training_data, ':')) + + +def test_committeemember_is_sample_in_atoms(committeemember): + training_data = ase.io.read(os.path.join(f'{os.path.dirname(__file__)}/committee_data/training_data_minimal.xyz'), ':') + test_data = ase.io.read(os.path.join(f'{os.path.dirname(__file__)}/committee_data/test_data.xyz'), ':') + + assert committeemember.is_sample_in_atoms(sample=training_data[0]) + with pytest.raises(RuntimeError, + match=re.escape('Can\'t test if `sample` is in `atoms`. ' + '`sample` has no Atoms.info[\'_Index_FullTrainingSet\']')): + assert not committeemember.is_sample_in_atoms(sample=test_data[0]) + test_data[0].info['_Index_FullTrainingSet'] = -1 + assert not committeemember.is_sample_in_atoms(sample=test_data[0]) + + +def test_committeemember_setter(committeemember): + + with pytest.raises(RuntimeError, match=re.escape('Use `set_training_data()` to modify the committee member')): + committeemember.filename = '' + + with pytest.raises(RuntimeError, match=re.escape('Use `set_training_data()` to modify the committee member')): + committeemember.atoms = [] + + with pytest.raises(RuntimeError, match=re.escape('Use `set_training_data()` to modify the committee member')): + committeemember.ids = [] + + +def test_committee_initialize(committeemember): + committee = matscipy.calculators.committee.Committee() + expected_status = [ + ('members', []), + ('number', 0), + ('atoms', []), + ('ids', []), + ('alphas', {}), + ('calibrated_for', set()), + ] + for attribute_i, value_i in expected_status: + assert getattr(committee, attribute_i) == value_i + with pytest.warns(Warning, match=re.escape('`Committee.set_internal_validation_set()` has not been called or ' + '`Committee`-instance has been altered since last call.')): + assert getattr(committee, 'validation_set') == [] + + member_0 = copy.deepcopy(committeemember) + member_1 = copy.deepcopy(committeemember) + committee = matscipy.calculators.committee.Committee( + members=[member_0, member_1] + ) + expected_status = [ + ('members', [member_0, member_1]), + ('number', 2), + ('atoms', member_0.atoms + member_1.atoms), + ('ids', member_0.ids + member_1.ids), + ('alphas', {}), + ('calibrated_for', set()), + ] + for attribute_i, value_i in expected_status: + assert getattr(committee, attribute_i) == value_i + with pytest.warns(Warning, match=re.escape('`Committee.set_internal_validation_set()` has not been called or ' + '`Committee`-instance has been altered since last call.')): + assert getattr(committee, 'validation_set') == [] + + +def test_committee_member(committee_minimal): + + with pytest.raises(AssertionError, + match=re.escape('Members of `Committee` need to be of type `CommitteeMember`. Found ')): + matscipy.calculators.committee.Committee(members=[0, 1]) + + with pytest.raises(AssertionError, + match=re.escape('Members of `Committee` need to be of type `CommitteeMember`. Found ')): + committee_minimal.members = [0, 1] + + with pytest.raises(AssertionError, + match=re.escape('Members of `Committee` need to be of type `CommitteeMember`. Found ')): + committee_minimal.add_member(0) + + with pytest.raises(AssertionError, + match=re.escape('Members of `Committee` need to be of type `CommitteeMember`. Found ')): + committee_minimal += 0 + + +def test_committee_set_internal_validation_set(committee): + + with pytest.raises(AssertionError): + committee.set_internal_validation_set(0) + + with pytest.raises(AssertionError): + committee.set_internal_validation_set(committee.number - 1) + + committee.set_internal_validation_set(appearance_threshold=3) + obtained = set([atoms_i.info['_Index_FullTrainingSet'] for atoms_i + in committee.validation_set]) + expected = set([atoms_i.info['_Index_FullTrainingSet'] for atoms_i + in ase.io.read(os.path.join(f'{os.path.dirname(__file__)}/committee_data/validation_set.xyz'), ':')]) + assert obtained == expected + + +def test_committee_calibrate(committee): + committee.set_internal_validation_set(appearance_threshold=3) + + committee.calibrate(prop='energy', key='E_dftbplus_d4', location='info') + assert committee.calibrated_for == set(['energy']) + np.testing.assert_array_almost_equal(committee.alphas['energy'], 0.8717093014393091, decimal=6) + + committee.calibrate(prop='forces', key='F_dftbplus_d4', location='arrays') + assert committee.calibrated_for == set(['energy', 'forces']) + np.testing.assert_array_almost_equal(committee.alphas['forces'], 8.960552103437163, decimal=6) + + with pytest.warns(Warning, + match=re.escape('`alphas` will be reset to avoid inconsistencies with new validation set.')): + committee.set_internal_validation_set(appearance_threshold=4) + assert committee.alphas == {} + + +def test_committee__calculate_alpha(committee): + vals_ref = np.array([1.01, 1.02, 1.03]) + vals_pred = np.array([2.01, 1.02, 1.03]) + var_pred = np.array([1.01, 0.02, 0.03]) + + obtained = committee._calculate_alpha(vals_ref, vals_pred, var_pred) + np.testing.assert_array_almost_equal(obtained, 0.39584382766472004, decimal=6) + + +def test_committee_scale_uncertainty(committee): + committee._alphas = {'energy': 2.5} + + assert committee.scale_uncertainty(2, 'energy') == 5.0 + + +def test_committeeuncertainty_initialize(committee_calibrated): + matscipy.calculators.committee.CommitteeUncertainty(committee=committee_calibrated) + + +def test_committeeuncertainty_calculate(committee_calibrated): + calculator = matscipy.calculators.committee.CommitteeUncertainty(committee=committee_calibrated) + test_data = ase.io.read(os.path.join(f'{os.path.dirname(__file__)}/committee_data/test_data.xyz'), ':') + for atoms_i in test_data: + calculator.calculate(atoms=atoms_i, properties=['energy', 'forces']) + for prop_j in ['energy', 'energy_uncertainty']: + np.testing.assert_array_almost_equal(calculator.results[prop_j], atoms_i.info[prop_j], decimal=6, + err_msg=f'Missmatch in property \'{prop_j}\'') + for prop_j in ['forces', 'forces_uncertainty']: + np.testing.assert_array_almost_equal(calculator.results[prop_j], atoms_i.arrays[prop_j], decimal=6, + err_msg=f'Missmatch in property \'{prop_j}\'') From c4c67dbb13076680078dd3bfa33689cecaf0ef93 Mon Sep 17 00:00:00 2001 From: Simon Wengert Date: Wed, 5 Apr 2023 15:35:05 +0200 Subject: [PATCH 12/65] BUG: attempt to fix failing test-suite by adding missing dependency 'quippy' --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 04d2d35a..0981e692 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -26,7 +26,8 @@ dependencies = [ [project.optional-dependencies] test = [ "pytest", - "sympy" + "sympy", + "quippy-ase" ] docs = [ "sphinx", From 47b6b6c2d85c3ee4558b93e84759b322409ac949 Mon Sep 17 00:00:00 2001 From: Simon Wengert Date: Tue, 11 Apr 2023 13:46:53 +0200 Subject: [PATCH 13/65] Removed quippy-dependency (see discussion PR#145) by switching from GAP-based to LennardJones-based results + minor adjustments --- matscipy/calculators/committee/committee.py | 4 + matscipy/calculators/committee/log.py | 2 +- pyproject.toml | 3 +- tests/committee_data/committee_0/fit/GAP.xml | 996 ------------- tests/committee_data/committee_0/train.xyz | 120 +- tests/committee_data/committee_1/fit/GAP.xml | 1286 ----------------- tests/committee_data/committee_1/train.xyz | 120 +- tests/committee_data/committee_2/fit/GAP.xml | 1257 ----------------- tests/committee_data/committee_2/train.xyz | 120 +- tests/committee_data/committee_3/fit/GAP.xml | 1025 -------------- tests/committee_data/committee_3/train.xyz | 120 +- tests/committee_data/committee_4/fit/GAP.xml | 1170 ---------------- tests/committee_data/committee_4/train.xyz | 120 +- tests/committee_data/committee_5/fit/GAP.xml | 1112 --------------- tests/committee_data/committee_5/train.xyz | 120 +- tests/committee_data/committee_6/fit/GAP.xml | 1199 ---------------- tests/committee_data/committee_6/train.xyz | 120 +- tests/committee_data/committee_7/fit/GAP.xml | 1083 --------------- tests/committee_data/committee_7/train.xyz | 120 +- tests/committee_data/committee_8/fit/GAP.xml | 967 ------------- tests/committee_data/committee_8/train.xyz | 120 +- tests/committee_data/committee_9/fit/GAP.xml | 1315 ------------------ tests/committee_data/committee_9/train.xyz | 120 +- tests/committee_data/test_data.xyz | 16 +- tests/committee_data/validation_set.xyz | 298 ++-- tests/test_committee.py | 30 +- 26 files changed, 780 insertions(+), 12183 deletions(-) delete mode 100644 tests/committee_data/committee_0/fit/GAP.xml delete mode 100644 tests/committee_data/committee_1/fit/GAP.xml delete mode 100644 tests/committee_data/committee_2/fit/GAP.xml delete mode 100644 tests/committee_data/committee_3/fit/GAP.xml delete mode 100644 tests/committee_data/committee_4/fit/GAP.xml delete mode 100644 tests/committee_data/committee_5/fit/GAP.xml delete mode 100644 tests/committee_data/committee_6/fit/GAP.xml delete mode 100644 tests/committee_data/committee_7/fit/GAP.xml delete mode 100644 tests/committee_data/committee_8/fit/GAP.xml delete mode 100644 tests/committee_data/committee_9/fit/GAP.xml diff --git a/matscipy/calculators/committee/committee.py b/matscipy/calculators/committee/committee.py index c31a8262..332da077 100644 --- a/matscipy/calculators/committee/committee.py +++ b/matscipy/calculators/committee/committee.py @@ -296,6 +296,10 @@ def _calculate_alpha(self, vals_ref, vals_pred, vars_pred): N_val = len(vals_ref) M = self.number alpha_squared = -1/M + (M - 3)/(M - 1) * 1/N_val * np.sum(np.power(vals_ref-vals_pred, 2) / vars_pred) + logger.info(f'Calculated alpha') + logger.debug(f'\tN_val = {N_val}') + logger.debug(f'\tM = {M}') + logger.debug(f'\talpha_squared = {alpha_squared}') assert alpha_squared > 0, f'Obtained negative value for `alpha_squared`: {alpha_squared}' return np.sqrt(alpha_squared) diff --git a/matscipy/calculators/committee/log.py b/matscipy/calculators/committee/log.py index ba74f550..a7caefb6 100644 --- a/matscipy/calculators/committee/log.py +++ b/matscipy/calculators/committee/log.py @@ -62,4 +62,4 @@ def set_logging(level='warning', log_file=None): log_file: str, optional default=None Path to the file, in case you want to log to a file rather than standard out. """ - logger = create_logger('ape', level=level, log_file=log_file) + logger = create_logger('matscipy.calculators.committee', level=level, log_file=log_file) diff --git a/pyproject.toml b/pyproject.toml index 0981e692..04d2d35a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -26,8 +26,7 @@ dependencies = [ [project.optional-dependencies] test = [ "pytest", - "sympy", - "quippy-ase" + "sympy" ] docs = [ "sphinx", diff --git a/tests/committee_data/committee_0/fit/GAP.xml b/tests/committee_data/committee_0/fit/GAP.xml deleted file mode 100644 index a16eec98..00000000 --- a/tests/committee_data/committee_0/fit/GAP.xml +++ /dev/null @@ -1,996 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - soap=T l_max=4 n_max=8 cutoff=4 delta=0.07277012650468219 covariance_type=dot_product 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0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 0.00000000000000000E+000 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/tests/committee_data/committee_0/train.xyz b/tests/committee_data/committee_0/train.xyz index 86123ae9..f3af16fd 100644 --- a/tests/committee_data/committee_0/train.xyz +++ b/tests/committee_data/committee_0/train.xyz @@ -1,75 +1,75 @@ 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.94891756871223 _Index_FullTrainingSet=5 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.77197494 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 8.14145915 0.00000000 0.00000000 -O 1.44227215 0.00000000 0.00000000 -9.91343409 -0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 +O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.62958465221521 _Index_FullTrainingSet=18 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.42581898 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.30380735 0.00000000 0.00000000 -O 3.44227215 0.00000000 0.00000000 -0.12201163 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59607081530464 _Index_FullTrainingSet=29 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.46069926 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45981446 -0.00000000 0.00000000 -O 5.16954488 0.00000000 0.00000000 -0.00088479 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=29 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 5.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.42052870077032 _Index_FullTrainingSet=11 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.36550402 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.44296696 -0.00000000 -0.00000000 -O 2.39681761 0.00000000 0.00000000 -1.92253706 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 +O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.60647290639787 _Index_FullTrainingSet=20 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.44114823 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.40329283 -0.00000000 0.00000000 -O 3.76045397 0.00000000 0.00000000 -0.03785541 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=20 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.76045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.824940050398 _Index_FullTrainingSet=10 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.24287653 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -3.70803465 0.00000000 0.00000000 -O 2.21499943 0.00000000 0.00000000 -2.53484188 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 +O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.84023047855052 _Index_FullTrainingSet=14 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.40104399 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -5.66627525 -0.00000000 0.00000000 -O 2.85136306 0.00000000 0.00000000 -0.73476875 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=14 E_lj=-0.9487276967963708 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.73644301 0.00000000 0.00000000 +O 2.85136306 0.00000000 0.00000000 -0.01560358 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.75604187066236 _Index_FullTrainingSet=15 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.40427464 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -5.89407624 0.00000000 -0.00000000 -O 2.98772670 0.00000000 0.00000000 -0.51019840 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=15 E_lj=-0.9469142984200198 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.74078493 0.00000000 0.00000000 +O 2.98772670 0.00000000 0.00000000 -0.01126166 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59741490539048 _Index_FullTrainingSet=24 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45734666 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45366451 -0.00000000 -0.00000000 -O 4.39681761 0.00000000 0.00000000 -0.00368215 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=24 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.39681761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5995249334067 _Index_FullTrainingSet=22 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45173564 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.44051253 0.00000000 -0.00000000 -O 4.07863579 0.00000000 0.00000000 -0.01122311 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=22 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.07863579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.61324555915004 _Index_FullTrainingSet=19 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.43517124 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.37172473 0.00000000 0.00000000 -O 3.62409033 0.00000000 0.00000000 -0.06344651 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=19 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.62409033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.68388041239854 _Index_FullTrainingSet=16 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.41151681 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.11273554 -0.00000000 -0.00000000 -O 3.16954488 0.00000000 0.00000000 -0.29878127 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=16 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5966249806233 _Index_FullTrainingSet=26 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45976291 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45806603 0.00000000 0.00000000 -O 4.71499943 0.00000000 0.00000000 -0.00169688 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59620241228862 _Index_FullTrainingSet=28 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.46056817 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45951876 -0.00000000 0.00000000 -O 5.03318124 0.00000000 0.00000000 -0.00104941 -0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=28 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 5.03318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-222.84654100986018 _Index_FullTrainingSet=8 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 5.23807173 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.13871257 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117.29393474 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 +O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.42052870077032 _Index_FullTrainingSet=11 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.36550402 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.44296696 -0.00000000 -0.00000000 -O 2.39681761 0.00000000 0.00000000 -1.92253706 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 +O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5966249806233 _Index_FullTrainingSet=26 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45976291 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45806603 0.00000000 0.00000000 -O 4.71499943 0.00000000 0.00000000 -0.00169688 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.61324555915004 _Index_FullTrainingSet=19 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.43517124 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.37172473 0.00000000 0.00000000 -O 3.62409033 0.00000000 0.00000000 -0.06344651 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=19 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.62409033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.00832799937447 _Index_FullTrainingSet=13 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.39820594 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -5.26494652 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pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 +O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.8546595384513 _Index_FullTrainingSet=3 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -0.46203254 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.81053931 0.00000000 0.00000000 -O 1.12409033 0.00000000 -0.00000000 5.27257185 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 +O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.65076073785679 _Index_FullTrainingSet=17 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.41845008 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.22497409 0.00000000 0.00000000 -O 3.30590852 0.00000000 0.00000000 -0.19347599 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.75604187066236 _Index_FullTrainingSet=15 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.40427464 -0.00000000 0.00000000 -C 0.00000000 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- - - - - - - - - - - - - - - - - - - - - diff --git a/tests/committee_data/committee_4/train.xyz b/tests/committee_data/committee_4/train.xyz index 9f55063b..44fab715 100644 --- a/tests/committee_data/committee_4/train.xyz +++ b/tests/committee_data/committee_4/train.xyz @@ -1,75 +1,75 @@ 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.62958465221521 _Index_FullTrainingSet=18 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.42581898 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.30380735 0.00000000 0.00000000 -O 3.44227215 0.00000000 0.00000000 -0.12201163 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.596418674779 _Index_FullTrainingSet=27 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.46023184 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45888014 0.00000000 0.00000000 -O 4.85136306 0.00000000 0.00000000 -0.00135170 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=27 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.85136306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59741490539048 _Index_FullTrainingSet=24 pbc="F F F" -O 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0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 +O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.18745195749605 _Index_FullTrainingSet=12 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.39120750 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.88804952 -0.00000000 -0.00000000 -O 2.53318124 0.00000000 0.00000000 -1.50315798 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=12 E_lj=-0.9563790996251943 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 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b/tests/committee_data/committee_6/train.xyz index 247a441d..9d4c2671 100644 --- a/tests/committee_data/committee_6/train.xyz +++ b/tests/committee_data/committee_6/train.xyz @@ -1,75 +1,75 @@ 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5969997331105 _Index_FullTrainingSet=25 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45867060 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45615520 0.00000000 0.00000000 -O 4.53318124 0.00000000 0.00000000 -0.00251539 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=25 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.53318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.65076073785679 _Index_FullTrainingSet=17 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.41845008 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.22497409 0.00000000 0.00000000 -O 3.30590852 0.00000000 0.00000000 -0.19347599 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-222.20514193329046 _Index_FullTrainingSet=9 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 5.99134183 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -2.93254764 0.00000000 -0.00000000 -O 2.07863579 0.00000000 0.00000000 -3.05879419 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=9 E_lj=-0.9902733045162482 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.61245525 0.00000000 0.00000000 +O 2.07863579 0.00000000 0.00000000 -0.13959134 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.8546595384513 _Index_FullTrainingSet=3 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -0.46203254 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.81053931 0.00000000 0.00000000 -O 1.12409033 0.00000000 -0.00000000 5.27257185 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 +O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-213.34666496621588 _Index_FullTrainingSet=1 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -8.21686791 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -109.07706683 -0.00000000 0.00000000 -O 0.80590852 0.00000000 -0.00000000 117.29393474 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 +O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-223.4911578192216 _Index_FullTrainingSet=7 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 4.29641538 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 1.16211508 0.00000000 0.00000000 -O 1.76045397 0.00000000 0.00000000 -5.45853046 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=7 E_lj=-1.0719901327713648 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.76495177 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.32484452 0.00000000 0.00000000 +O 1.76045397 0.00000000 0.00000000 -0.44010725 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59620241228862 _Index_FullTrainingSet=28 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.46056817 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45951876 -0.00000000 0.00000000 -O 5.03318124 0.00000000 0.00000000 -0.00104941 -0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=28 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 5.03318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-222.84654100986018 _Index_FullTrainingSet=8 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 5.23807173 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.13871257 -0.00000000 0.00000000 -O 1.89681761 0.00000000 0.00000000 -4.09935916 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=8 E_lj=-1.0253375039936834 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.49204815 0.00000000 0.00000000 +O 1.89681761 0.00000000 0.00000000 -0.25999844 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.824940050398 _Index_FullTrainingSet=10 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.24287653 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -3.70803465 0.00000000 0.00000000 -O 2.21499943 0.00000000 0.00000000 -2.53484188 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 +O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.5714360325709 _Index_FullTrainingSet=2 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -2.80401720 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -28.56194611 -0.00000000 -0.00000000 -O 0.98772670 0.00000000 -0.00000000 31.36596331 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=2 E_lj=-0.6438122260115658 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.86023314 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -31.94401496 0.00000000 0.00000000 +O 0.98772670 0.00000000 -0.00000000 30.08378183 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59607081530464 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0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=0 E_lj=447.40100301767563 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 2.07189248 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -8436.80972524 0.00000000 0.00000000 +O 0.66954488 0.00000000 -0.00000000 8434.73783277 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.62958465221521 _Index_FullTrainingSet=18 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.42581898 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.30380735 0.00000000 0.00000000 -O 3.44227215 0.00000000 0.00000000 -0.12201163 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.94891756871223 _Index_FullTrainingSet=5 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.77197494 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 8.14145915 0.00000000 0.00000000 -O 1.44227215 0.00000000 0.00000000 -9.91343409 -0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 +O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5966249806233 _Index_FullTrainingSet=26 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45976291 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45806603 0.00000000 0.00000000 -O 4.71499943 0.00000000 0.00000000 -0.00169688 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_7/fit/GAP.xml b/tests/committee_data/committee_7/fit/GAP.xml deleted file mode 100644 index 865ff87f..00000000 --- a/tests/committee_data/committee_7/fit/GAP.xml +++ /dev/null @@ -1,1083 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 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E_dftbplus_d4=-221.42052870077032 _Index_FullTrainingSet=11 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.36550402 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.44296696 -0.00000000 -0.00000000 -O 2.39681761 0.00000000 0.00000000 -1.92253706 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 +O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.65076073785679 _Index_FullTrainingSet=17 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.41845008 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.22497409 0.00000000 0.00000000 -O 3.30590852 0.00000000 0.00000000 -0.19347599 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-213.34666496621588 _Index_FullTrainingSet=1 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -8.21686791 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -109.07706683 -0.00000000 0.00000000 -O 0.80590852 0.00000000 -0.00000000 117.29393474 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 +O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.60647290639787 _Index_FullTrainingSet=20 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.44114823 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.40329283 -0.00000000 0.00000000 -O 3.76045397 0.00000000 0.00000000 -0.03785541 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=20 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.76045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-224.71118709270146 _Index_FullTrainingSet=6 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 2.79326447 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 5.27300225 0.00000000 0.00000000 -O 1.57863579 0.00000000 0.00000000 -8.06626672 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=6 E_lj=-1.1868293849353155 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.77222437 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -0.89669474 0.00000000 0.00000000 +O 1.57863579 0.00000000 0.00000000 -0.87552963 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-222.84654100986018 _Index_FullTrainingSet=8 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 5.23807173 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.13871257 -0.00000000 0.00000000 -O 1.89681761 0.00000000 0.00000000 -4.09935916 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=8 E_lj=-1.0253375039936834 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.49204815 0.00000000 0.00000000 +O 1.89681761 0.00000000 0.00000000 -0.25999844 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.27338395943738 _Index_FullTrainingSet=4 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 0.91351245 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 7.72031813 -0.00000000 -0.00000000 -O 1.30590852 0.00000000 0.00000000 -8.63383059 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=4 E_lj=-1.596993146139846 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.79381392 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 0.45915589 0.00000000 0.00000000 +O 1.30590852 0.00000000 0.00000000 -2.25296981 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59741490539048 _Index_FullTrainingSet=24 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45734666 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45366451 -0.00000000 -0.00000000 -O 4.39681761 0.00000000 0.00000000 -0.00368215 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=24 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.39681761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.8546595384513 _Index_FullTrainingSet=3 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -0.46203254 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.81053931 0.00000000 0.00000000 -O 1.12409033 0.00000000 -0.00000000 5.27257185 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 +O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.5714360325709 _Index_FullTrainingSet=2 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -2.80401720 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -28.56194611 -0.00000000 -0.00000000 -O 0.98772670 0.00000000 -0.00000000 31.36596331 0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=2 E_lj=-0.6438122260115658 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.86023314 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -31.94401496 0.00000000 0.00000000 +O 0.98772670 0.00000000 -0.00000000 30.08378183 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-223.4911578192216 _Index_FullTrainingSet=7 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 4.29641538 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 1.16211508 0.00000000 0.00000000 -O 1.76045397 0.00000000 0.00000000 -5.45853046 -0.00000000 -0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=7 E_lj=-1.0719901327713648 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.76495177 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.32484452 0.00000000 0.00000000 +O 1.76045397 0.00000000 0.00000000 -0.44010725 0.00000000 0.00000000 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.94891756871223 _Index_FullTrainingSet=5 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.77197494 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 8.14145915 0.00000000 0.00000000 -O 1.44227215 0.00000000 0.00000000 -9.91343409 -0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 +O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 diff --git a/tests/committee_data/test_data.xyz b/tests/committee_data/test_data.xyz index 107af1ff..58188aee 100644 --- a/tests/committee_data/test_data.xyz +++ b/tests/committee_data/test_data.xyz @@ -1,10 +1,10 @@ 3 -Properties=species:S:1:pos:R:3:forces_uncertainty:R:3:forces:R:3 E_dftbplus_d4=-221.94385707541198 energy_uncertainty=0.1603104179989306 energy=-221.87105094069238 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 111.71334429 0.00000000 0.00000000 -7.31536008 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 109.91214616 0.00000000 0.00000000 10.02511684 0.00000000 0.00000000 -O 2.16954488 0.00000000 0.00000000 10.11950003 0.00000000 0.00000000 -2.70975676 0.00000000 0.00000000 +Properties=species:S:1:pos:R:3:forces_uncertainty:R:3:forces:R:3:F_lj:R:3 energy_uncertainty=0.006221848541648684 energy=-0.9743916502614107 E_lj=-0.9792880907149858 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 0.01095547 0.00000000 0.00000000 1.74328636 0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 0.01030488 0.00000000 0.00000000 -1.63976171 0.00000000 0.00000000 -1.64800172 0.00000000 0.00000000 +O 2.16954488 0.00000000 0.00000000 0.00065059 0.00000000 0.00000000 -0.10352465 0.00000000 0.00000000 -0.10404487 0.00000000 0.00000000 3 -Properties=species:S:1:pos:R:3:forces_uncertainty:R:3:forces:R:3 E_dftbplus_d4=-221.824940050398 energy_uncertainty=0.15362723508270007 energy=-221.7526814619821 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 111.24134892 0.00000000 0.00000000 -7.52347317 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 110.20264439 0.00000000 0.00000000 10.01950621 0.00000000 0.00000000 -O 2.21499943 0.00000000 0.00000000 7.99459285 0.00000000 0.00000000 -2.49603304 0.00000000 0.00000000 +Properties=species:S:1:pos:R:3:forces_uncertainty:R:3:forces:R:3:F_lj:R:3 energy_uncertainty=0.00619385497395605 energy=-0.9700076318401718 E_lj=-0.9748820420504242 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 0.01095547 0.00000000 0.00000000 1.74328636 0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 0.01039149 0.00000000 0.00000000 -1.65354324 0.00000000 0.00000000 -1.66185250 0.00000000 0.00000000 +O 2.21499943 0.00000000 0.00000000 0.00056398 0.00000000 0.00000000 -0.08974312 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 diff --git a/tests/committee_data/validation_set.xyz b/tests/committee_data/validation_set.xyz index ff86a995..a27b217e 100644 --- a/tests/committee_data/validation_set.xyz +++ b/tests/committee_data/validation_set.xyz @@ -1,150 +1,150 @@ 3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-222.84654100986018 _Index_FullTrainingSet=8 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 5.23807173 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.13871257 -0.00000000 0.00000000 -O 1.89681761 0.00000000 0.00000000 -4.09935916 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.27338395943738 _Index_FullTrainingSet=4 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 0.91351245 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 7.72031813 -0.00000000 -0.00000000 -O 1.30590852 0.00000000 0.00000000 -8.63383059 0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-188.22610189109787 _Index_FullTrainingSet=0 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -13.18254044 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -257.02423317 -0.00000000 -0.00000000 -O 0.66954488 0.00000000 -0.00000000 270.20677361 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.596418674779 _Index_FullTrainingSet=27 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.46023184 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45888014 0.00000000 0.00000000 -O 4.85136306 0.00000000 0.00000000 -0.00135170 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-223.4911578192216 _Index_FullTrainingSet=7 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 4.29641538 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 1.16211508 0.00000000 0.00000000 -O 1.76045397 0.00000000 0.00000000 -5.45853046 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.68388041239854 _Index_FullTrainingSet=16 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.41151681 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.11273554 -0.00000000 -0.00000000 -O 3.16954488 0.00000000 0.00000000 -0.29878127 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.00832799937447 _Index_FullTrainingSet=13 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.39820594 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -5.26494652 0.00000000 0.00000000 -O 2.66954488 0.00000000 0.00000000 -1.13325942 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.5714360325709 _Index_FullTrainingSet=2 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -2.80401720 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -28.56194611 -0.00000000 -0.00000000 -O 0.98772670 0.00000000 -0.00000000 31.36596331 0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.61324555915004 _Index_FullTrainingSet=19 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.43517124 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.37172473 0.00000000 0.00000000 -O 3.62409033 0.00000000 0.00000000 -0.06344651 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.18745195749605 _Index_FullTrainingSet=12 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.39120750 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.88804952 -0.00000000 -0.00000000 -O 2.53318124 0.00000000 0.00000000 -1.50315798 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.824940050398 _Index_FullTrainingSet=10 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.24287653 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -3.70803465 0.00000000 0.00000000 -O 2.21499943 0.00000000 0.00000000 -2.53484188 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-221.42052870077032 _Index_FullTrainingSet=11 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.36550402 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.44296696 -0.00000000 -0.00000000 -O 2.39681761 0.00000000 0.00000000 -1.92253706 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-222.20514193329046 _Index_FullTrainingSet=9 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 5.99134183 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -2.93254764 0.00000000 -0.00000000 -O 2.07863579 0.00000000 0.00000000 -3.05879419 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5995249334067 _Index_FullTrainingSet=22 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45173564 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.44051253 0.00000000 -0.00000000 -O 4.07863579 0.00000000 0.00000000 -0.01122311 0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.75604187066236 _Index_FullTrainingSet=15 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.40427464 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -5.89407624 0.00000000 -0.00000000 -O 2.98772670 0.00000000 0.00000000 -0.51019840 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-224.71118709270146 _Index_FullTrainingSet=6 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 2.79326447 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 5.27300225 0.00000000 0.00000000 -O 1.57863579 0.00000000 0.00000000 -8.06626672 0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-227.8546595384513 _Index_FullTrainingSet=3 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -0.46203254 -0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -4.81053931 0.00000000 0.00000000 -O 1.12409033 0.00000000 -0.00000000 5.27257185 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59804440543138 _Index_FullTrainingSet=23 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45544159 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.44969893 0.00000000 0.00000000 -O 4.26045397 0.00000000 0.00000000 -0.00574265 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-225.94891756871223 _Index_FullTrainingSet=5 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.77197494 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 8.14145915 0.00000000 0.00000000 -O 1.44227215 0.00000000 0.00000000 -9.91343409 -0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-213.34666496621588 _Index_FullTrainingSet=1 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 -8.21686791 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -109.07706683 -0.00000000 0.00000000 -O 0.80590852 0.00000000 -0.00000000 117.29393474 0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.84023047855052 _Index_FullTrainingSet=14 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.40104399 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -5.66627525 -0.00000000 0.00000000 -O 2.85136306 0.00000000 0.00000000 -0.73476875 0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5969997331105 _Index_FullTrainingSet=25 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45867060 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45615520 0.00000000 0.00000000 -O 4.53318124 0.00000000 0.00000000 -0.00251539 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.5966249806233 _Index_FullTrainingSet=26 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45976291 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45806603 0.00000000 0.00000000 -O 4.71499943 0.00000000 0.00000000 -0.00169688 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59620241228862 _Index_FullTrainingSet=28 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.46056817 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45951876 -0.00000000 0.00000000 -O 5.03318124 0.00000000 0.00000000 -0.00104941 -0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.60152394441027 _Index_FullTrainingSet=21 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.44779275 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.42899072 -0.00000000 0.00000000 -O 3.94227215 0.00000000 0.00000000 -0.01880203 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.60647290639787 _Index_FullTrainingSet=20 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.44114823 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.40329283 -0.00000000 0.00000000 -O 3.76045397 0.00000000 0.00000000 -0.03785541 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.65076073785679 _Index_FullTrainingSet=17 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.41845008 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.22497409 0.00000000 0.00000000 -O 3.30590852 0.00000000 0.00000000 -0.19347599 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.62958465221521 _Index_FullTrainingSet=18 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.42581898 -0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.30380735 0.00000000 0.00000000 -O 3.44227215 0.00000000 0.00000000 -0.12201163 -0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59607081530464 _Index_FullTrainingSet=29 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.46069926 0.00000000 -0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45981446 -0.00000000 0.00000000 -O 5.16954488 0.00000000 0.00000000 -0.00088479 0.00000000 -0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_dftbplus_d4:R:3 E_dftbplus_d4=-220.59741490539048 _Index_FullTrainingSet=24 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 6.45734666 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -6.45366451 -0.00000000 -0.00000000 -O 4.39681761 0.00000000 0.00000000 -0.00368215 0.00000000 0.00000000 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=8 E_lj=-1.0253375039936834 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.49204815 0.00000000 0.00000000 +O 1.89681761 0.00000000 0.00000000 -0.25999844 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=4 E_lj=-1.596993146139846 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.79381392 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 0.45915589 0.00000000 0.00000000 +O 1.30590852 0.00000000 0.00000000 -2.25296981 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=0 E_lj=447.40100301767563 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 2.07189248 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -8436.80972524 0.00000000 0.00000000 +O 0.66954488 0.00000000 -0.00000000 8434.73783277 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=27 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.85136306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=7 E_lj=-1.0719901327713648 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.76495177 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.32484452 0.00000000 0.00000000 +O 1.76045397 0.00000000 0.00000000 -0.44010725 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=16 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=13 E_lj=-0.952319955906694 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.72734391 0.00000000 0.00000000 +O 2.66954488 0.00000000 0.00000000 -0.02470268 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=2 E_lj=-0.6438122260115658 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.86023314 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -31.94401496 0.00000000 0.00000000 +O 0.98772670 0.00000000 -0.00000000 30.08378183 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=19 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.62409033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=12 E_lj=-0.9563790996251943 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.71646316 0.00000000 0.00000000 +O 2.53318124 0.00000000 0.00000000 -0.03558343 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 +O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 +O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=9 E_lj=-0.9902733045162482 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.61245525 0.00000000 0.00000000 +O 2.07863579 0.00000000 0.00000000 -0.13959134 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=22 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.07863579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=15 E_lj=-0.9469142984200198 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.74078493 0.00000000 0.00000000 +O 2.98772670 0.00000000 0.00000000 -0.01126166 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=6 E_lj=-1.1868293849353155 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.77222437 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -0.89669474 0.00000000 0.00000000 +O 1.57863579 0.00000000 0.00000000 -0.87552963 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 +O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=23 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.26045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 +O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 +O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=14 E_lj=-0.9487276967963708 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.73644301 0.00000000 0.00000000 +O 2.85136306 0.00000000 0.00000000 -0.01560358 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=25 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.53318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=28 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 5.03318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=21 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.94227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=20 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.76045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=29 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 5.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=24 E_lj=-0.946778041737247 pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.39681761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/test_committee.py b/tests/test_committee.py index f2089c7f..8e8f1ad5 100644 --- a/tests/test_committee.py +++ b/tests/test_committee.py @@ -7,7 +7,7 @@ import ase.io import ase.calculators.emt -import quippy.potential +import ase.calculators.lj import matscipy.calculators.committee @@ -31,10 +31,14 @@ def committee_minimal(committeemember): @pytest.fixture def committee(): committee = matscipy.calculators.committee.Committee() - for idx_i in range(10): + num_members = 10 + epsilons = np.linspace(0.98, 1.01, num_members) + np.random.seed(123) + np.random.shuffle(epsilons) + for idx_i in range(num_members): basepath_i = os.path.join(f'{os.path.dirname(__file__)}/committee_data/committee_{idx_i}') committee += matscipy.calculators.committee.CommitteeMember( - calculator=quippy.potential.Potential(param_filename=f'{basepath_i}/fit/GAP.xml'), + calculator=ase.calculators.lj.LennardJones(sigma=1, epsilon=epsilons[idx_i]), training_data=f'{basepath_i}/train.xyz' ) return committee @@ -43,8 +47,8 @@ def committee(): @pytest.fixture def committee_calibrated(committee): committee.set_internal_validation_set(appearance_threshold=3) - committee.calibrate(prop='energy', key='E_dftbplus_d4', location='info') - committee.calibrate(prop='forces', key='F_dftbplus_d4', location='arrays') + committee.calibrate(prop='energy', key='E_lj', location='info') + committee.calibrate(prop='forces', key='F_lj', location='arrays') return committee @@ -53,9 +57,9 @@ def test_committeemember_initialize(): training_data = os.path.join(f'{os.path.dirname(__file__)}/committee_data/training_data_minimal.xyz') matscipy.calculators.committee.CommitteeMember(calculator=ase.calculators.emt.EMT(), - training_data=training_data) + training_data=training_data) matscipy.calculators.committee.CommitteeMember(calculator=ase.calculators.emt.EMT(), - training_data=ase.io.read(training_data, ':')) + training_data=ase.io.read(training_data, ':')) def test_committeemember_set_training_data(committeemember): @@ -152,10 +156,10 @@ def test_committee_member(committee_minimal): def test_committee_set_internal_validation_set(committee): with pytest.raises(AssertionError): - committee.set_internal_validation_set(0) + committee.set_internal_validation_set(appearance_threshold=0) with pytest.raises(AssertionError): - committee.set_internal_validation_set(committee.number - 1) + committee.set_internal_validation_set(appearance_threshold=committee.number - 1) committee.set_internal_validation_set(appearance_threshold=3) obtained = set([atoms_i.info['_Index_FullTrainingSet'] for atoms_i @@ -168,13 +172,13 @@ def test_committee_set_internal_validation_set(committee): def test_committee_calibrate(committee): committee.set_internal_validation_set(appearance_threshold=3) - committee.calibrate(prop='energy', key='E_dftbplus_d4', location='info') + committee.calibrate(prop='energy', key='E_lj', location='info') assert committee.calibrated_for == set(['energy']) - np.testing.assert_array_almost_equal(committee.alphas['energy'], 0.8717093014393091, decimal=6) + np.testing.assert_array_almost_equal(committee.alphas['energy'], 0.6295416920992463, decimal=6) - committee.calibrate(prop='forces', key='F_dftbplus_d4', location='arrays') + committee.calibrate(prop='forces', key='F_lj', location='arrays') assert committee.calibrated_for == set(['energy', 'forces']) - np.testing.assert_array_almost_equal(committee.alphas['forces'], 8.960552103437163, decimal=6) + np.testing.assert_array_almost_equal(committee.alphas['forces'], 0.6195847443699875, decimal=6) with pytest.warns(Warning, match=re.escape('`alphas` will be reset to avoid inconsistencies with new validation set.')): From 124784ff675bef45184c903e8f7bd21cd43aa9b5 Mon Sep 17 00:00:00 2001 From: Simon Wengert Date: Wed, 12 Apr 2023 09:15:56 +0200 Subject: [PATCH 14/65] TST: providing required data in more compact form --- tests/committee_data/committee_0/train.xyz | 75 ----------- tests/committee_data/committee_1/train.xyz | 75 ----------- tests/committee_data/committee_2/train.xyz | 75 ----------- tests/committee_data/committee_3/train.xyz | 75 ----------- tests/committee_data/committee_4/train.xyz | 75 ----------- tests/committee_data/committee_5/train.xyz | 75 ----------- tests/committee_data/committee_6/train.xyz | 75 ----------- tests/committee_data/committee_7/train.xyz | 75 ----------- tests/committee_data/committee_8/train.xyz | 75 ----------- tests/committee_data/committee_9/train.xyz | 75 ----------- tests/committee_data/training_data.xyz | 150 +++++++++++++++++++++ tests/test_committee.py | 5 +- 12 files changed, 153 insertions(+), 752 deletions(-) delete mode 100644 tests/committee_data/committee_0/train.xyz delete mode 100644 tests/committee_data/committee_1/train.xyz delete mode 100644 tests/committee_data/committee_2/train.xyz delete mode 100644 tests/committee_data/committee_3/train.xyz delete mode 100644 tests/committee_data/committee_4/train.xyz delete mode 100644 tests/committee_data/committee_5/train.xyz delete mode 100644 tests/committee_data/committee_6/train.xyz delete mode 100644 tests/committee_data/committee_7/train.xyz delete mode 100644 tests/committee_data/committee_8/train.xyz delete mode 100644 tests/committee_data/committee_9/train.xyz create mode 100644 tests/committee_data/training_data.xyz diff --git a/tests/committee_data/committee_0/train.xyz b/tests/committee_data/committee_0/train.xyz deleted file mode 100644 index f3af16fd..00000000 --- a/tests/committee_data/committee_0/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 -O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=29 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 -O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=20 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.76045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 -O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=14 E_lj=-0.9487276967963708 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.73644301 0.00000000 0.00000000 -O 2.85136306 0.00000000 0.00000000 -0.01560358 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=15 E_lj=-0.9469142984200198 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.74078493 0.00000000 0.00000000 -O 2.98772670 0.00000000 0.00000000 -0.01126166 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=24 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.39681761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=22 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.07863579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=19 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.62409033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=16 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=28 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.03318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=8 E_lj=-1.0253375039936834 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.49204815 0.00000000 0.00000000 -O 1.89681761 0.00000000 0.00000000 -0.25999844 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_1/train.xyz b/tests/committee_data/committee_1/train.xyz deleted file mode 100644 index b7092640..00000000 --- a/tests/committee_data/committee_1/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=0 E_lj=447.40100301767563 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 2.07189248 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -8436.80972524 0.00000000 0.00000000 -O 0.66954488 0.00000000 -0.00000000 8434.73783277 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=9 E_lj=-0.9902733045162482 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.61245525 0.00000000 0.00000000 -O 2.07863579 0.00000000 0.00000000 -0.13959134 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 -O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=7 E_lj=-1.0719901327713648 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.76495177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.32484452 0.00000000 0.00000000 -O 1.76045397 0.00000000 0.00000000 -0.44010725 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=25 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.53318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=27 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.85136306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=6 E_lj=-1.1868293849353155 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.77222437 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.89669474 0.00000000 0.00000000 -O 1.57863579 0.00000000 0.00000000 -0.87552963 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=4 E_lj=-1.596993146139846 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.79381392 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 0.45915589 0.00000000 0.00000000 -O 1.30590852 0.00000000 0.00000000 -2.25296981 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=2 E_lj=-0.6438122260115658 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.86023314 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -31.94401496 0.00000000 0.00000000 -O 0.98772670 0.00000000 -0.00000000 30.08378183 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=21 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.94227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 -O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=23 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.26045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=12 E_lj=-0.9563790996251943 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.71646316 0.00000000 0.00000000 -O 2.53318124 0.00000000 0.00000000 -0.03558343 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=13 E_lj=-0.952319955906694 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.72734391 0.00000000 0.00000000 -O 2.66954488 0.00000000 0.00000000 -0.02470268 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_2/train.xyz b/tests/committee_data/committee_2/train.xyz deleted file mode 100644 index 776e83ef..00000000 --- a/tests/committee_data/committee_2/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 -O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 -O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=19 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.62409033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=13 E_lj=-0.952319955906694 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.72734391 0.00000000 0.00000000 -O 2.66954488 0.00000000 0.00000000 -0.02470268 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 -O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 -O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=15 E_lj=-0.9469142984200198 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.74078493 0.00000000 0.00000000 -O 2.98772670 0.00000000 0.00000000 -0.01126166 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=27 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.85136306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=21 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.94227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=7 E_lj=-1.0719901327713648 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.76495177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.32484452 0.00000000 0.00000000 -O 1.76045397 0.00000000 0.00000000 -0.44010725 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=14 E_lj=-0.9487276967963708 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.73644301 0.00000000 0.00000000 -O 2.85136306 0.00000000 0.00000000 -0.01560358 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=2 E_lj=-0.6438122260115658 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.86023314 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -31.94401496 0.00000000 0.00000000 -O 0.98772670 0.00000000 -0.00000000 30.08378183 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_3/train.xyz b/tests/committee_data/committee_3/train.xyz deleted file mode 100644 index f9aee6a0..00000000 --- a/tests/committee_data/committee_3/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=4 E_lj=-1.596993146139846 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.79381392 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 0.45915589 0.00000000 0.00000000 -O 1.30590852 0.00000000 0.00000000 -2.25296981 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=23 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.26045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=29 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=12 E_lj=-0.9563790996251943 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.71646316 0.00000000 0.00000000 -O 2.53318124 0.00000000 0.00000000 -0.03558343 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=8 E_lj=-1.0253375039936834 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.49204815 0.00000000 0.00000000 -O 1.89681761 0.00000000 0.00000000 -0.25999844 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=20 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.76045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=6 E_lj=-1.1868293849353155 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.77222437 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.89669474 0.00000000 0.00000000 -O 1.57863579 0.00000000 0.00000000 -0.87552963 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=16 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=22 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.07863579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 -O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=24 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.39681761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=0 E_lj=447.40100301767563 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 2.07189248 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -8436.80972524 0.00000000 0.00000000 -O 0.66954488 0.00000000 -0.00000000 8434.73783277 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=28 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.03318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=9 E_lj=-0.9902733045162482 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.61245525 0.00000000 0.00000000 -O 2.07863579 0.00000000 0.00000000 -0.13959134 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=25 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.53318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_4/train.xyz b/tests/committee_data/committee_4/train.xyz deleted file mode 100644 index 44fab715..00000000 --- a/tests/committee_data/committee_4/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=27 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.85136306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=24 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.39681761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 -O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=12 E_lj=-0.9563790996251943 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.71646316 0.00000000 0.00000000 -O 2.53318124 0.00000000 0.00000000 -0.03558343 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=22 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.07863579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=8 E_lj=-1.0253375039936834 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.49204815 0.00000000 0.00000000 -O 1.89681761 0.00000000 0.00000000 -0.25999844 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=14 E_lj=-0.9487276967963708 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.73644301 0.00000000 0.00000000 -O 2.85136306 0.00000000 0.00000000 -0.01560358 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=19 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.62409033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=13 E_lj=-0.952319955906694 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.72734391 0.00000000 0.00000000 -O 2.66954488 0.00000000 0.00000000 -0.02470268 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 -O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=6 E_lj=-1.1868293849353155 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.77222437 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.89669474 0.00000000 0.00000000 -O 1.57863579 0.00000000 0.00000000 -0.87552963 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=9 E_lj=-0.9902733045162482 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.61245525 0.00000000 0.00000000 -O 2.07863579 0.00000000 0.00000000 -0.13959134 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 -O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_5/train.xyz b/tests/committee_data/committee_5/train.xyz deleted file mode 100644 index a783174e..00000000 --- a/tests/committee_data/committee_5/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=15 E_lj=-0.9469142984200198 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.74078493 0.00000000 0.00000000 -O 2.98772670 0.00000000 0.00000000 -0.01126166 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=7 E_lj=-1.0719901327713648 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.76495177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.32484452 0.00000000 0.00000000 -O 1.76045397 0.00000000 0.00000000 -0.44010725 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=20 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.76045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 -O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=21 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.94227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=4 E_lj=-1.596993146139846 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.79381392 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 0.45915589 0.00000000 0.00000000 -O 1.30590852 0.00000000 0.00000000 -2.25296981 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=23 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.26045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 -O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=2 E_lj=-0.6438122260115658 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.86023314 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -31.94401496 0.00000000 0.00000000 -O 0.98772670 0.00000000 -0.00000000 30.08378183 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=29 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=0 E_lj=447.40100301767563 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 2.07189248 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -8436.80972524 0.00000000 0.00000000 -O 0.66954488 0.00000000 -0.00000000 8434.73783277 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=25 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.53318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=16 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=28 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.03318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_6/train.xyz b/tests/committee_data/committee_6/train.xyz deleted file mode 100644 index 9d4c2671..00000000 --- a/tests/committee_data/committee_6/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=25 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.53318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=9 E_lj=-0.9902733045162482 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.61245525 0.00000000 0.00000000 -O 2.07863579 0.00000000 0.00000000 -0.13959134 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 -O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 -O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=7 E_lj=-1.0719901327713648 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.76495177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.32484452 0.00000000 0.00000000 -O 1.76045397 0.00000000 0.00000000 -0.44010725 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=28 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.03318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=8 E_lj=-1.0253375039936834 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.49204815 0.00000000 0.00000000 -O 1.89681761 0.00000000 0.00000000 -0.25999844 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 -O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=2 E_lj=-0.6438122260115658 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.86023314 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -31.94401496 0.00000000 0.00000000 -O 0.98772670 0.00000000 -0.00000000 30.08378183 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=29 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=0 E_lj=447.40100301767563 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 2.07189248 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -8436.80972524 0.00000000 0.00000000 -O 0.66954488 0.00000000 -0.00000000 8434.73783277 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 -O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_7/train.xyz b/tests/committee_data/committee_7/train.xyz deleted file mode 100644 index 4003b84a..00000000 --- a/tests/committee_data/committee_7/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=12 E_lj=-0.9563790996251943 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.71646316 0.00000000 0.00000000 -O 2.53318124 0.00000000 0.00000000 -0.03558343 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=22 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.07863579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=4 E_lj=-1.596993146139846 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.79381392 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 0.45915589 0.00000000 0.00000000 -O 1.30590852 0.00000000 0.00000000 -2.25296981 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=6 E_lj=-1.1868293849353155 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.77222437 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.89669474 0.00000000 0.00000000 -O 1.57863579 0.00000000 0.00000000 -0.87552963 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 -O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=20 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.76045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=16 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=14 E_lj=-0.9487276967963708 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.73644301 0.00000000 0.00000000 -O 2.85136306 0.00000000 0.00000000 -0.01560358 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=23 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.26045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=13 E_lj=-0.952319955906694 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.72734391 0.00000000 0.00000000 -O 2.66954488 0.00000000 0.00000000 -0.02470268 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=15 E_lj=-0.9469142984200198 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.74078493 0.00000000 0.00000000 -O 2.98772670 0.00000000 0.00000000 -0.01126166 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=19 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.62409033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=21 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.94227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=27 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.85136306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=24 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.39681761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_8/train.xyz b/tests/committee_data/committee_8/train.xyz deleted file mode 100644 index 808540cc..00000000 --- a/tests/committee_data/committee_8/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 -O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=21 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.94227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=29 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=0 E_lj=447.40100301767563 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 2.07189248 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -8436.80972524 0.00000000 0.00000000 -O 0.66954488 0.00000000 -0.00000000 8434.73783277 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=19 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.62409033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=9 E_lj=-0.9902733045162482 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.61245525 0.00000000 0.00000000 -O 2.07863579 0.00000000 0.00000000 -0.13959134 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=13 E_lj=-0.952319955906694 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.72734391 0.00000000 0.00000000 -O 2.66954488 0.00000000 0.00000000 -0.02470268 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=23 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.26045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=28 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 5.03318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=22 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.07863579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=25 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.53318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=15 E_lj=-0.9469142984200198 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.74078493 0.00000000 0.00000000 -O 2.98772670 0.00000000 0.00000000 -0.01126166 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=12 E_lj=-0.9563790996251943 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.71646316 0.00000000 0.00000000 -O 2.53318124 0.00000000 0.00000000 -0.03558343 0.00000000 0.00000000 diff --git a/tests/committee_data/committee_9/train.xyz b/tests/committee_data/committee_9/train.xyz deleted file mode 100644 index 21c5f41a..00000000 --- a/tests/committee_data/committee_9/train.xyz +++ /dev/null @@ -1,75 +0,0 @@ -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=16 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=27 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.85136306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=14 E_lj=-0.9487276967963708 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.73644301 0.00000000 0.00000000 -O 2.85136306 0.00000000 0.00000000 -0.01560358 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 -O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 -O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=20 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 3.76045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=6 E_lj=-1.1868293849353155 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.77222437 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.89669474 0.00000000 0.00000000 -O 1.57863579 0.00000000 0.00000000 -0.87552963 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=8 E_lj=-1.0253375039936834 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.49204815 0.00000000 0.00000000 -O 1.89681761 0.00000000 0.00000000 -0.25999844 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=4 E_lj=-1.596993146139846 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.79381392 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 0.45915589 0.00000000 0.00000000 -O 1.30590852 0.00000000 0.00000000 -2.25296981 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=24 E_lj=-0.946778041737247 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 -O 4.39681761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 -O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=2 E_lj=-0.6438122260115658 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.86023314 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -31.94401496 0.00000000 0.00000000 -O 0.98772670 0.00000000 -0.00000000 30.08378183 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=7 E_lj=-1.0719901327713648 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.76495177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -1.32484452 0.00000000 0.00000000 -O 1.76045397 0.00000000 0.00000000 -0.44010725 0.00000000 0.00000000 -3 -Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 pbc="F F F" -O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 -C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 -O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 diff --git a/tests/committee_data/training_data.xyz b/tests/committee_data/training_data.xyz new file mode 100644 index 00000000..cddf0ab6 --- /dev/null +++ b/tests/committee_data/training_data.xyz @@ -0,0 +1,150 @@ +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=0 E_lj=447.40100301767563 appears_in_committee="1 3 5 6 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 2.07189248 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -8436.80972524 0.00000000 0.00000000 +O 0.66954488 0.00000000 -0.00000000 8434.73783277 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=1 E_lj=37.6864504997281 appears_in_committee="1 2 5 6 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.94959641 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -686.51940142 0.00000000 0.00000000 +O 0.80590852 0.00000000 -0.00000000 684.56980502 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=2 E_lj=-0.6438122260115658 appears_in_committee="1 2 5 6 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.86023314 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -31.94401496 0.00000000 0.00000000 +O 0.98772670 0.00000000 -0.00000000 30.08378183 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=3 E_lj=-1.9630289630844797 appears_in_committee="1 2 5 6 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.82292822 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66040137 0.00000000 0.00000000 +O 1.12409033 0.00000000 -0.00000000 -0.16252684 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=4 E_lj=-1.596993146139846 appears_in_committee="1 3 5 7 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.79381392 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 0.45915589 0.00000000 0.00000000 +O 1.30590852 0.00000000 0.00000000 -2.25296981 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=5 E_lj=-1.3434096765111547 appears_in_committee="0 3 4 6 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.78081177 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -0.31408295 0.00000000 0.00000000 +O 1.44227215 0.00000000 0.00000000 -1.46672882 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=6 E_lj=-1.1868293849353155 appears_in_committee="1 3 4 7 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.77222437 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -0.89669474 0.00000000 0.00000000 +O 1.57863579 0.00000000 0.00000000 -0.87552963 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=7 E_lj=-1.0719901327713648 appears_in_committee="1 2 5 6 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.76495177 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.32484452 0.00000000 0.00000000 +O 1.76045397 0.00000000 0.00000000 -0.44010725 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=8 E_lj=-1.0253375039936834 appears_in_committee="0 3 4 6 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.49204815 0.00000000 0.00000000 +O 1.89681761 0.00000000 0.00000000 -0.25999844 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=9 E_lj=-0.9902733045162482 appears_in_committee="1 3 4 6 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.61245525 0.00000000 0.00000000 +O 2.07863579 0.00000000 0.00000000 -0.13959134 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=10 E_lj=-0.9748820420504242 appears_in_committee="0 2 4 6 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.66185250 0.00000000 0.00000000 +O 2.21499943 0.00000000 0.00000000 -0.09019409 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=11 E_lj=-0.9622857407222333 appears_in_committee="0 2 4 7 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.69978766 0.00000000 0.00000000 +O 2.39681761 0.00000000 0.00000000 -0.05225893 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=12 E_lj=-0.9563790996251943 appears_in_committee="1 3 4 7 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.71646316 0.00000000 0.00000000 +O 2.53318124 0.00000000 0.00000000 -0.03558343 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=13 E_lj=-0.952319955906694 appears_in_committee="1 2 4 7 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.72734391 0.00000000 0.00000000 +O 2.66954488 0.00000000 0.00000000 -0.02470268 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=14 E_lj=-0.9487276967963708 appears_in_committee="0 2 4 7 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.73644301 0.00000000 0.00000000 +O 2.85136306 0.00000000 0.00000000 -0.01560358 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=15 E_lj=-0.9469142984200198 appears_in_committee="0 2 5 7 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.74078493 0.00000000 0.00000000 +O 2.98772670 0.00000000 0.00000000 -0.01126166 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=16 E_lj=-0.946778041737247 appears_in_committee="0 3 5 7 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=17 E_lj=-0.946778041737247 appears_in_committee="1 2 5 6 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.30590852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=18 E_lj=-0.946778041737247 appears_in_committee="0 2 4 6 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.44227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=19 E_lj=-0.946778041737247 appears_in_committee="0 2 4 7 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.62409033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=20 E_lj=-0.946778041737247 appears_in_committee="0 3 5 7 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.76045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=21 E_lj=-0.946778041737247 appears_in_committee="1 2 5 7 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 3.94227215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=22 E_lj=-0.946778041737247 appears_in_committee="0 3 4 7 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.07863579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=23 E_lj=-0.946778041737247 appears_in_committee="1 3 5 7 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.26045397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=24 E_lj=-0.946778041737247 appears_in_committee="0 3 4 7 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.39681761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=25 E_lj=-0.946778041737247 appears_in_committee="1 3 5 6 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.53318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=26 E_lj=-0.946778041737247 appears_in_committee="0 2 4 6 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.71499943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=27 E_lj=-0.946778041737247 appears_in_committee="1 2 4 7 9" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 4.85136306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=28 E_lj=-0.946778041737247 appears_in_committee="0 3 5 6 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 5.03318124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +3 +Lattice="100.0 0.0 0.0 0.0 100.0 0.0 0.0 0.0 100.0" Properties=species:S:1:pos:R:3:F_lj:R:3 _Index_FullTrainingSet=29 E_lj=-0.946778041737247 appears_in_committee="0 3 5 6 8" pbc="F F F" +O -1.16954488 -0.00000000 0.00000000 1.75204659 0.00000000 0.00000000 +C 0.00000000 0.00000000 -0.00000000 -1.75204659 0.00000000 0.00000000 +O 5.16954488 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 diff --git a/tests/test_committee.py b/tests/test_committee.py index 8e8f1ad5..3b4e8724 100644 --- a/tests/test_committee.py +++ b/tests/test_committee.py @@ -31,15 +31,16 @@ def committee_minimal(committeemember): @pytest.fixture def committee(): committee = matscipy.calculators.committee.Committee() + committee_training_data = ase.io.read(f'{os.path.dirname(__file__)}/committee_data/training_data.xyz', ':') num_members = 10 epsilons = np.linspace(0.98, 1.01, num_members) np.random.seed(123) np.random.shuffle(epsilons) for idx_i in range(num_members): - basepath_i = os.path.join(f'{os.path.dirname(__file__)}/committee_data/committee_{idx_i}') committee += matscipy.calculators.committee.CommitteeMember( calculator=ase.calculators.lj.LennardJones(sigma=1, epsilon=epsilons[idx_i]), - training_data=f'{basepath_i}/train.xyz' + training_data=[atoms_i for atoms_i in committee_training_data + if idx_i in atoms_i.info['appears_in_committee']] ) return committee From 3d9448827aa4e1bea1552a84b3ef8dcea8eb5575 Mon Sep 17 00:00:00 2001 From: Simon Wengert Date: Wed, 12 Apr 2023 15:52:45 +0200 Subject: [PATCH 15/65] BUG: fixed erroneous conditional --- matscipy/calculators/committee/committee.py | 2 +- tests/test_committee.py | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/matscipy/calculators/committee/committee.py b/matscipy/calculators/committee/committee.py index 332da077..a9622704 100644 --- a/matscipy/calculators/committee/committee.py +++ b/matscipy/calculators/committee/committee.py @@ -199,7 +199,7 @@ def set_internal_validation_set(self, appearance_threshold): self._validation_set = [] for id_i, appearance_i in self.id_counter.most_common()[::-1]: - if appearance_i < appearance_threshold: + if appearance_i > appearance_threshold: break self._validation_set.append(self.id_to_atoms[id_i]) diff --git a/tests/test_committee.py b/tests/test_committee.py index 3b4e8724..5c681e7d 100644 --- a/tests/test_committee.py +++ b/tests/test_committee.py @@ -47,7 +47,7 @@ def committee(): @pytest.fixture def committee_calibrated(committee): - committee.set_internal_validation_set(appearance_threshold=3) + committee.set_internal_validation_set(appearance_threshold=5) committee.calibrate(prop='energy', key='E_lj', location='info') committee.calibrate(prop='forces', key='F_lj', location='arrays') return committee @@ -162,7 +162,7 @@ def test_committee_set_internal_validation_set(committee): with pytest.raises(AssertionError): committee.set_internal_validation_set(appearance_threshold=committee.number - 1) - committee.set_internal_validation_set(appearance_threshold=3) + committee.set_internal_validation_set(appearance_threshold=5) obtained = set([atoms_i.info['_Index_FullTrainingSet'] for atoms_i in committee.validation_set]) expected = set([atoms_i.info['_Index_FullTrainingSet'] for atoms_i @@ -171,7 +171,7 @@ def test_committee_set_internal_validation_set(committee): def test_committee_calibrate(committee): - committee.set_internal_validation_set(appearance_threshold=3) + committee.set_internal_validation_set(appearance_threshold=5) committee.calibrate(prop='energy', key='E_lj', location='info') assert committee.calibrated_for == set(['energy']) From f60b2a88aa51a05d0d2d4a0979f770c97bbd01fa Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 17 Apr 2023 23:50:09 +0200 Subject: [PATCH 16/65] TST: switched to noninteractive matplotlib backend --- tests/test_dislocation.py | 1 + 1 file changed, 1 insertion(+) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 7bce5203..3069a031 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -33,6 +33,7 @@ try: import matplotlib + matplotlib.use("Agg") # Activate 'agg' backend for off-screen plotting for testing. except ImportError: print("matplotlib not found: skipping some tests") From 6194ff822e12ab732b8090ec7171c32d159f4faa Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 17 Apr 2023 23:58:56 +0200 Subject: [PATCH 17/65] TST: fixed eam4 path --- tests/test_dislocation.py | 18 ++++++++++++------ 1 file changed, 12 insertions(+), 6 deletions(-) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 3069a031..0efa10c2 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -31,6 +31,8 @@ from scipy.optimize import minimize from matscipy.calculators.eam import EAM +test_dir = os.path.dirname(os.path.realpath(__file__)) + try: import matplotlib matplotlib.use("Agg") # Activate 'agg' backend for off-screen plotting for testing. @@ -99,7 +101,8 @@ def test_elastic_constants_EAM(self): 160.88179872237012]) # C44 for eam4 pot_name = "w_eam4.fs" - calc_EAM = EAM(pot_name) + pot_path = os.path.join(test_dir, pot_name) + calc_EAM = EAM(pot_path) obtained_values = sd.get_elastic_constants(calculator=calc_EAM, delta=1.0e-3) @@ -122,9 +125,9 @@ def test_elastic_constants_lammpslib(self): 160.88179872237012]) # C44 for eam4 pot_name = "w_eam4.fs" - + pot_path = os.path.join(test_dir, pot_name) lammps = LAMMPSlib(lmpcmds=["pair_style eam/fs", - "pair_coeff * * %s W" % pot_name], + "pair_coeff * * %s W" % pot_path], atom_types={'W': 1}, keep_alive=True, log_file="lammps.log") @@ -159,10 +162,11 @@ def test_screw_cyl_lammpslib(self): center = (cent_x, 0.0, 0.0) pot_name = "w_eam4.fs" + pot_path = os.path.join(test_dir, pot_name) target_toten = -13086.484626 # Target value for w_eam4 lammps = LAMMPSlib(lmpcmds=["pair_style eam/fs", - "pair_coeff * * %s W" % pot_name], + "pair_coeff * * %s W" % pot_path], atom_types={'W': 1}, keep_alive=True, log_file="lammps.log") @@ -566,7 +570,8 @@ def test_fixed_line_atoms(self): from ase.build import bulk pot_name = "w_eam4.fs" - calc_EAM = EAM(pot_name) + pot_path = os.path.join(test_dir, pot_name) + calc_EAM = EAM(pot_path) # slightly pressurised cell to avoid exactly zero forces W = bulk("W", a=0.9 * 3.143392, cubic=True) @@ -603,9 +608,10 @@ def test_gamma_line(self): unit_cell = dislocation.unit_cell pot_name = "w_eam4.fs" + pot_path = os.path.join(test_dir, pot_name) # calc_EAM = EAM(pot_name) eam calculator is way too slow lammps = LAMMPSlib(lmpcmds=["pair_style eam/fs", - "pair_coeff * * %s W" % pot_name], + "pair_coeff * * %s W" % pot_path], atom_types={'W': 1}, keep_alive=True, log_file="lammps.log") From 242ebba0a62e3364b89833575f41952f04e5b0c1 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Tue, 18 Apr 2023 00:52:07 +0200 Subject: [PATCH 18/65] ENH: added FCC Shockley partial dislocation --- matscipy/dislocation.py | 37 +++++++++++++++++++++++++++++++++++-- 1 file changed, 35 insertions(+), 2 deletions(-) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index 74b6bb81..f7420be0 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -25,13 +25,13 @@ from scipy.optimize import minimize -from ase.lattice.cubic import BodyCenteredCubic +from ase.lattice.cubic import BodyCenteredCubic, FaceCenteredCubic, Diamond, \ + SimpleCubicFactory from ase.constraints import FixAtoms, StrainFilter from ase.optimize import FIRE from ase.build import bulk from ase.calculators.lammpslib import LAMMPSlib from ase.units import GPa # unit conversion -from ase.lattice.cubic import SimpleCubicFactory, Diamond from ase.io import read from ase.geometry import get_distances @@ -2805,6 +2805,39 @@ def __init__(self, alat, C11, C12, C44, symbol='C'): self_consistent=self_consistent) +class FCCScrewShockleyPartial(CubicCrystalDislocation): + def __init__(self, alat, C11, C12, C44, symbol='Fe'): + axes = np.array([[1, 1, -2], + [1, 1, 1], + [1, -1, 0]]) + + burgers = alat * np.array([1, -2, 1.]) / 6. + + parity = [0, 0] + + unit_cell = FaceCenteredCubic(symbol, directions=axes.tolist(), + pbc=(False, False, True), + latticeconstant=alat) + + # put the dislocation in the centroid of the first triangle in xy plane + # get sorting of the atoms in the distance of atoms in xy plane + sorted_indices = np.argsort(np.linalg.norm(unit_cell.positions[:, :2], axis=1)) + # centroid coordinates are simply mean of x y coordinates of the trianlge + disloCenterX, disloCenterY, _ = unit_cell.positions[sorted_indices[:3]].mean(axis=0) + + unit_cell_core_position = np.array([disloCenterX, + disloCenterY, 0]) + + glide_distance = alat * np.linalg.norm(axes[0]) / 4.0 + + n_planes = 2 + self_consistent = True + super().__init__(unit_cell, alat, C11, C12, C44, + axes, burgers, unit_cell_core_position, parity, + glide_distance, n_planes=n_planes, + self_consistent=self_consistent) + + class FixedLineAtoms: """Constrain atoms to move along a given direction only.""" def __init__(self, a, direction): From 302d4c3d4a889cd1a156289418145accede26968 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Tue, 18 Apr 2023 00:52:48 +0200 Subject: [PATCH 19/65] TST: added test for FCCShockleyPartial --- tests/test_dislocation.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 0efa10c2..7872aafa 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -469,6 +469,14 @@ def test_60degree_diamond_dislocation(self,): self.check_disloc(sd.DiamondGlide60Degree, 60.0, structure="Diamond", test_u=False, burgers=(1.0 / 2.0) * np.array([1.0, 0.0, 1.0])) + + @unittest.skipIf("atomman" not in sys.modules or + "ovito" not in sys.modules, + "requires atomman and ovito") + def test_fcc_shockley_partial_dislocation(self,): + self.check_disloc(sd.FCCScrewShockleyPartial, 30.0, + structure="FCC", + burgers=(1.0 / 6.0) * np.array([1.0, 2.0, 1.0])) def check_glide_configs(self, cls, structure="BCC"): alat = 3.14339177996466 From 9562a0a63acb684c61c87ac0fed75d0d2d64f9bc Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Tue, 18 Apr 2023 12:06:45 +0200 Subject: [PATCH 20/65] TST: added Sockley partial glide configs test --- tests/test_dislocation.py | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 7872aafa..95c60cce 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -473,7 +473,7 @@ def test_60degree_diamond_dislocation(self,): @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") - def test_fcc_shockley_partial_dislocation(self,): + def test_fcc_screw_shockley_partial_dislocation(self,): self.check_disloc(sd.FCCScrewShockleyPartial, 30.0, structure="FCC", burgers=(1.0 / 6.0) * np.array([1.0, 2.0, 1.0])) @@ -505,8 +505,8 @@ def check_glide_configs(self, cls, structure="BCC"): # test that difference between initial and final positions are # roughly equal to glide distance. # Since the configurations are unrelaxed dxa gives - # a very rough estimation (especially for edge dislcoations) - # thus tolerance is taken to be ~1 Angstom + # a very rough estimation (especially for edge dislocations) + # thus tolerance is taken to be ~1 Angstrom np.testing.assert_almost_equal(fin_x_position - ini_x_position, d.glide_distance, decimal=0) @@ -573,6 +573,14 @@ def test_60degree_diamond_partial_glide(self): self.check_glide_configs(sd.DiamondGlide60Degree, structure="Diamond") + @unittest.skipIf("atomman" not in sys.modules or + "ovito" not in sys.modules, + "requires atomman and ovito") + def test_fcc_screw_shockley_partial_glide(self): + self.check_glide_configs(sd.FCCScrewShockleyPartial, + structure="FCC") + + def test_fixed_line_atoms(self): from ase.build import bulk From bbddaf8714047fc18137adfb0d48816f60a54d96 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Tue, 18 Apr 2023 12:15:10 +0200 Subject: [PATCH 21/65] TST: refactored confusing test names --- tests/test_dislocation.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 95c60cce..b88c234d 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -561,7 +561,7 @@ def test_90degree_diamond_partial_glide(self): @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") - def test_screw_diamond_partial_glide(self): + def test_screw_diamond_glide(self): self.check_glide_configs(sd.DiamondGlideScrew, structure="Diamond") @@ -569,7 +569,7 @@ def test_screw_diamond_partial_glide(self): @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") - def test_60degree_diamond_partial_glide(self): + def test_60degree_diamond_glide(self): self.check_glide_configs(sd.DiamondGlide60Degree, structure="Diamond") From cc30e00726b14290f0340f21cda5ed53d80f0827 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Tue, 18 Apr 2023 12:41:35 +0200 Subject: [PATCH 22/65] ENH: added FCC Screw110 dislocation --- matscipy/dislocation.py | 41 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index f7420be0..2dd480af 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -2838,6 +2838,47 @@ def __init__(self, alat, C11, C12, C44, symbol='Fe'): self_consistent=self_consistent) +class FCCScrew110Dislocation(CubicCrystalDissociatedDislocation): + def __init__(self, alat, C11, C12, C44, symbol='Fe'): + + axes = np.array([[1, 1, -2], + [1, 1, 1], + [1, -1, 0]]) + + # aiming for the resulting burgers vector + burgers = alat * np.array([1, -1, 0]) / 2. + + disloCenterX = 0.5 * (alat * np.linalg.norm(axes[0])) / 4.0 + disloCenterY = (alat * np.linalg.norm(axes[1])) / 6 + + unit_cell_core_position = np.array([disloCenterX, + disloCenterY, 0]) + + parity = [0, 0] + + unit_cell = FaceCenteredCubic(symbol, directions=axes.tolist(), + pbc=(False, False, True), + latticeconstant=alat) + + glide_distance = alat * np.linalg.norm(axes[0]) / 4.0 + + n_planes = 2 + + # Shockley partial + burgers_left = alat * np.array([2., -1., -1.]) / 6. + left_shockley = FCCScrewShockleyPartial(alat, C11, C12, C44) + left_shockley.set_burgers(burgers_left) + # another Shockley partial + # burgers_right = alat * np.array([1, -2, 1.]) / 6. + right_shockley = FCCScrewShockleyPartial(alat, C11, C12, C44) + self_consistent = True + super().__init__(left_shockley, right_shockley, + unit_cell, alat, C11, C12, C44, + axes, burgers, unit_cell_core_position, parity, + glide_distance, n_planes=n_planes, + self_consistent=self_consistent) + + class FixedLineAtoms: """Constrain atoms to move along a given direction only.""" def __init__(self, a, direction): From 2e30e46e6e3889ed96adc9489aa56fadd8c2483d Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Tue, 18 Apr 2023 12:42:26 +0200 Subject: [PATCH 23/65] TST: added test for FCC Screw 110 --- tests/test_dislocation.py | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index b88c234d..889c474d 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -469,7 +469,7 @@ def test_60degree_diamond_dislocation(self,): self.check_disloc(sd.DiamondGlide60Degree, 60.0, structure="Diamond", test_u=False, burgers=(1.0 / 2.0) * np.array([1.0, 0.0, 1.0])) - + @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") @@ -478,6 +478,14 @@ def test_fcc_screw_shockley_partial_dislocation(self,): structure="FCC", burgers=(1.0 / 6.0) * np.array([1.0, 2.0, 1.0])) + @unittest.skipIf("atomman" not in sys.modules or + "ovito" not in sys.modules, + "requires atomman and ovito") + def test_fcc_screw110_dislocation(self,): + self.check_disloc(sd.FCCScrew110Dislocation, 0.0, + structure="FCC", test_u=False, + burgers=(1.0 / 2.0) * np.array([0.0, 1.0, 1.0])) + def check_glide_configs(self, cls, structure="BCC"): alat = 3.14339177996466 C11 = 523.0266819809012 From 40a8f510faaa1323ad7772538c50968b743fc7db Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Tue, 18 Apr 2023 12:53:39 +0200 Subject: [PATCH 24/65] TST: added FCC Screw110 glide configs test --- tests/test_dislocation.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 889c474d..def64c1c 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -588,6 +588,12 @@ def test_fcc_screw_shockley_partial_glide(self): self.check_glide_configs(sd.FCCScrewShockleyPartial, structure="FCC") + @unittest.skipIf("atomman" not in sys.modules or + "ovito" not in sys.modules, + "requires atomman and ovito") + def test_fcc_screw_110_glide(self): + self.check_glide_configs(sd.FCCScrew110Dislocation, + structure="FCC") def test_fixed_line_atoms(self): From cd947e8a1bb4659275cdd71f54a8e4d8415a7599 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Tue, 18 Apr 2023 13:36:56 +0200 Subject: [PATCH 25/65] fixed typos and flakes --- matscipy/dislocation.py | 199 +++++++++++++++++++++----------------- tests/test_dislocation.py | 140 ++++++++++++++++----------- 2 files changed, 196 insertions(+), 143 deletions(-) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index 2dd480af..f195961b 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -33,7 +33,6 @@ from ase.calculators.lammpslib import LAMMPSlib from ase.units import GPa # unit conversion from ase.io import read -from ase.geometry import get_distances from matscipy.neighbours import neighbour_list, mic from matscipy.elasticity import fit_elastic_constants @@ -62,7 +61,7 @@ def make_screw_cyl(alat, C11, C12, C44, radius of cylinder of unconstrained atoms around the dislocation in angstrom cutoff : float - Potential cutoff for marinica potentials for FS cutoff = 4.4 + Potential cutoff for Marinica potentials for FS cutoff = 4.4 hard_core : bool Description of parameter `hard_core`. center : type @@ -208,17 +207,17 @@ def make_edge_cyl(alat, C11, C12, C44, cylinder_r - radius of cylinder of unconstrained atoms around the dislocation in angstrom - cutoff - potential cutoff for marinica potentials for FS cutoff = 4.4 + cutoff - potential cutoff for Marinica potentials for FS cutoff = 4.4 symbol : string - Symbol of the element to pass to ase.lattuce.cubic.SimpleCubicFactory + Symbol of the element to pass to ase.lattice.cubic.SimpleCubicFactory default is "W" for tungsten ''' from atomman import ElasticConstants from atomman.defect import Stroh - # Create a Stroh ojbect with junk data + # Create a Stroh object with junk data stroh = Stroh(ElasticConstants(C11=141, C12=110, C44=98), - np.array([0, 0, 1])) + np.array([0, 0, 1])) axes = np.array([[1, 1, 1], [1, -1, 0], @@ -238,7 +237,7 @@ def make_edge_cyl(alat, C11, C12, C44, bulk = unit_cell.copy() - # shift to make the zeros of the cell betweem the atomic planes + # shift to make the zeros of the cell between the atomic planes # and under the midplane on Y axes X_midplane_shift = (1.0/3.0)*alat*np.sqrt(3.0)/2.0 Y_midplane_shift = 0.25*alat*np.sqrt(2.0) @@ -254,7 +253,7 @@ def make_edge_cyl(alat, C11, C12, C44, Lx = int(round(tot_r/(alat*np.sqrt(3.0)/2.0))) Ly = int(round(tot_r/(alat*np.sqrt(2.)))) - # factor 2 to make shure odd number of images is translated + # factor 2 to make sure odd number of images is translated # it is important for the correct centering of the dislocation core bulk = bulk * (2*Lx, 2*Ly, 1) @@ -292,7 +291,7 @@ def make_edge_cyl(alat, C11, C12, C44, # move lower left segment bulk.positions[(y < 0.0) & (x < X_midplane_shift)] -= \ [alat * np.sqrt(3.0) / 2.0, 0.0, 0.0] - # make the doslocation extraplane center + # make the dislocation extra half plane center bulk.positions += [(1.0/3.0)*alat*np.sqrt(3.0)/2.0, 0.0, 0.0] return ED, bulk @@ -309,7 +308,7 @@ def plot_vitek(dislo, bulk, bulk : ase.Atoms Corresponding bulk configuration for calculation of displacements. alat : float - Lattice parameter for calculation of neghbour list cutoff. + Lattice parameter for calculation of neighbour list cutoff. plot_axes : matplotlib.Axes.axes object Existing axes to plot on, allows to pass existing matplotlib axes have full control of the graph outside the function. @@ -336,8 +335,8 @@ def plot_vitek(dislo, bulk, neighborListCutoff = 0.95 * alat - # plot window is +-10 angstroms from center in x,y directions, and one Burgers vector - # thickness along z direction + # plot window is +-10 angstroms from center in x,y directions, + # and one Burgers vector thickness along z direction x, y, _ = bulk.positions.T plot_range = np.array([[x.mean() - xyscale, x.mean() + xyscale], @@ -348,14 +347,15 @@ def plot_vitek(dislo, bulk, # distance between atoms on the plot plot_scale = 1.885618083 - fig = differential_displacement(base_system, disl_system, - burgers, - cutoff=neighborListCutoff, - xlim=plot_range[0], - ylim=plot_range[1], - zlim=plot_range[2], - matplotlib_axes=plot_axes, - plot_scale=plot_scale) + _ = differential_displacement(base_system, disl_system, + burgers, + cutoff=neighborListCutoff, + xlim=plot_range[0], + ylim=plot_range[1], + zlim=plot_range[2], + matplotlib_axes=plot_axes, + plot_scale=plot_scale) + def show_NEB_configurations(images, bulk, xyscale=7, show=True, core_positions=None): @@ -452,7 +452,7 @@ def get_elastic_constants(pot_path=None, pot_path - path to the potential symbol : string - Symbol of the element to pass to ase.lattuce.cubic.SimpleCubicFactory + Symbol of the element to pass to ase.lattice.cubic.SimpleCubicFactory default is "W" for tungsten """ @@ -467,15 +467,17 @@ def get_elastic_constants(pot_path=None, unit_cell.calc = calculator -# simple calculation to get the lattice constant and cohesive energy -# alat0 = W.cell[0][1] - W.cell[0][0] - sf = StrainFilter(unit_cell) # or UnitCellFilter(W) -> to minimise wrt pos, cell + # simple calculation to get the lattice constant and cohesive energy + # alat0 = W.cell[0][1] - W.cell[0][0] + sf = StrainFilter(unit_cell) + # or UnitCellFilter(W) + # -> to minimise wrt pos, cell opt = FIRE(sf) opt.run(fmax=1e-4) # max force in eV/A alat = unit_cell.cell[0][1] - unit_cell.cell[0][0] -# print("a0 relaxation %.4f --> %.4f" % (a0, a)) -# e_coh = W.get_potential_energy() -# print("Cohesive energy %.4f" % e_coh) + # print("a0 relaxation %.4f --> %.4f" % (a0, a)) + # e_coh = W.get_potential_energy() + # print("Cohesive energy %.4f" % e_coh) Cij, Cij_err = fit_elastic_constants(unit_cell, symmetry="cubic", @@ -591,11 +593,15 @@ def make_barrier_configurations(elastic_param=None, return disloc_ini, disloc_fin, bulk_ini -def make_screw_cyl_kink(alat, C11, C12, C44, - cylinder_r=40, kink_length=26, kind="double", **kwargs): - """Function to create kink configuration based on make_screw_cyl() function. - Double kink configuration is in agreement with quadrupoles in terms of formation energy. - Single kink configurations provide correct and stable structure, but formation energy is not accessible? + +def make_screw_cyl_kink(alat, C11, C12, C44, cylinder_r=40, + kink_length=26, kind="double", **kwargs): + """ + Function to create kink configuration based on make_screw_cyl() function. + Double kink configuration is in agreement with + quadrupoles in terms of formation energy. + Single kink configurations provide correct and stable structure, + but formation energy is not accessible? Parameters ---------- @@ -629,8 +635,11 @@ def make_screw_cyl_kink(alat, C11, C12, C44, b = np.sqrt(3.0) * alat / 2.0 cent_x = np.sqrt(6.0) * alat / 3.0 - disloc_ini, disloc_fin, bulk_ini = make_barrier_configurations((alat, C11, C12, C44), - cylinder_r=cylinder_r, **kwargs) + disloc_ini, \ + disloc_fin, \ + bulk_ini = make_barrier_configurations((alat, C11, C12, C44), + cylinder_r=cylinder_r, + **kwargs) if kind == "double": @@ -688,7 +697,8 @@ def make_screw_cyl_kink(alat, C11, C12, C44, cell[2][2] -= 2.0 * b / 3.0 kink.set_cell(cell, scale_atoms=False) - # make sure all the atoms are removed and cell is modified for the bulk as well. + # make sure all the atoms are removed and cell is modified + # for the bulk as well. large_bulk.cell[2][0] += cent_x large_bulk.cell[2][2] -= 2.0 * b / 3.0 large_bulk = large_bulk[right_kink_mask] @@ -725,7 +735,8 @@ def make_screw_cyl_kink(alat, C11, C12, C44, cell[2][2] -= 1.0 * b / 3.0 kink.set_cell(cell, scale_atoms=False) - # make sure all the atoms are removed and cell is modified for the bulk as well. + # make sure all the atoms are removed and cell is modified + # for the bulk as well. large_bulk.cell[2][0] -= cent_x large_bulk.cell[2][2] -= 1.0 * b / 3.0 large_bulk = large_bulk[left_kink_mask] @@ -737,8 +748,10 @@ def make_screw_cyl_kink(alat, C11, C12, C44, return kink, reference_straight_disloc, large_bulk + def slice_long_dislo(kink, kink_bulk, b): - """Function to slice a long dislocation configuration to perform dislocation structure and core position analysis + """Function to slice a long dislocation configuration to perform + dislocation structure and core position analysis Parameters ---------- @@ -1282,7 +1295,7 @@ def screw_cyl_octahedral(alat, C11, C12, C44, # Create a Stroh object with junk data stroh = Stroh(ElasticConstants(C11=141, C12=110, C44=98), - np.array([0, 0, 1])) + np.array([0, 0, 1])) c = ElasticConstants(C11=C11, C12=C12, C44=C44) burgers = alat * np.array([1., 1., 1.])/2. @@ -1336,8 +1349,6 @@ def dipole_displacement_angle(W_bulk, dislo_coord_left, dislo_coord_right, Generates a simple displacement field for two dislocations in a dipole configuration uding simple Voltera solution as u = b/2 * angle """ - - burgers = W_bulk.cell[2][2] shifted_positions = W_bulk.positions + shift - dislo_coord_left @@ -1379,7 +1390,7 @@ def get_u_img(W_bulk, u_img += dipole_displacement_angle(W_bulk, dislo_coord_left + shift, dislo_coord_right + shift, - shift=n2_shift*C2_quadrupole + n1_shift*C1_quadrupole) + shift=n2_shift * C2_quadrupole + n1_shift * C1_quadrupole) return u_img @@ -1519,8 +1530,8 @@ def make_screw_quadrupole(alat, """ unit_cell = BodyCenteredCubic(directions=[[1, -2, 1], - [2, -1, -1], - [1, 1, 1]], + [2, -1, -1], + [1, 1, 1]], symbol=symbol, pbc=(True, True, True), latticeconstant=alat, debug=0) @@ -1691,10 +1702,12 @@ def make_screw_quadrupole(alat, return disloc_quadrupole, bulk, dislo_coord_left, dislo_coord_right -def make_screw_quadrupole_kink(alat, kind="double", n1u=5, kink_length=20, symbol="W"): +def make_screw_quadrupole_kink(alat, kind="double", + n1u=5, kink_length=20, symbol="W"): """Generates kink configuration using make_screw_quadrupole() function works for BCC structure. - The method is based on paper https://doi.org/10.1016/j.jnucmat.2008.12.053 + The method is based on paper + https://doi.org/10.1016/j.jnucmat.2008.12.053 Parameters ---------- @@ -1703,7 +1716,8 @@ def make_screw_quadrupole_kink(alat, kind="double", n1u=5, kink_length=20, symbo kind : string kind of the kink: right, left or double n1u : int - Number of lattice vectors for the quadrupole cell (make_screw_quadrupole() function) + Number of lattice vectors for the quadrupole cell + (make_screw_quadrupole() function) kink_length : int Length of the cell per kink along b in unit of b, must be even. symbol : string @@ -1725,15 +1739,17 @@ def make_screw_quadrupole_kink(alat, kind="double", n1u=5, kink_length=20, symbo b = np.sqrt(3.0) * alat / 2.0 cent_x = np.sqrt(6.0) * alat / 3.0 - ini_disloc_quadrupole, W_bulk, _, _ = make_screw_quadrupole(alat, n1u=n1u, - left_shift=0.0, - right_shift=0.0, - symbol=symbol) + ini_disloc_quadrupole, \ + W_bulk, _, _ = make_screw_quadrupole(alat, n1u=n1u, + left_shift=0.0, + right_shift=0.0, + symbol=symbol) - fin_disloc_quadrupole, W_bulk, _, _ = make_screw_quadrupole(alat, n1u=n1u, - left_shift=1.0, - right_shift=1.0, - symbol=symbol) + fin_disloc_quadrupole, \ + W_bulk, _, _ = make_screw_quadrupole(alat, n1u=n1u, + left_shift=1.0, + right_shift=1.0, + symbol=symbol) reference_straight_disloc = ini_disloc_quadrupole * [1, 1, kink_length] large_bulk = W_bulk * [1, 1, kink_length] @@ -1754,7 +1770,8 @@ def make_screw_quadrupole_kink(alat, kind="double", n1u=5, kink_length=20, symbo kink.cell[2][2] += upper_kink.cell[2][2] kink.extend(upper_kink) - # left kink is created the kink vector is in negative x direction assuming (x, y, z) is right group of vectors + # left kink is created the kink vector is in negative x direction + # assuming (x, y, z) is right group of vectors kink = kink[left_kink_mask] kink.cell[2][0] -= cent_x kink.cell[2][2] -= 1.0 * b / 3.0 @@ -1796,7 +1813,8 @@ def make_screw_quadrupole_kink(alat, kind="double", n1u=5, kink_length=20, symbo kink.cell[2][2] += upper_kink.cell[2][2] - large_bulk = W_bulk * [1, 1, 2 * kink_length] # double kink is double length + # double kink is double length + large_bulk = W_bulk * [1, 1, 2 * kink_length] else: raise ValueError('Kind must be "right", "left" or "double"') @@ -2115,7 +2133,8 @@ def get_centering_mask(atoms, radius, def check_duplicates(atoms, distance=0.1): """ - Returns a mask of atoms that have at least one other atom closer than distance + Returns a mask of atoms that have at least + one other atom closer than distance """ mask = atoms.get_all_distances() < distance duplicates = np.full_like(atoms, False) @@ -2193,13 +2212,11 @@ def init_stroh(self): c = ElasticConstants(C11=self.C11, C12=self.C12, C44=self.C44) self.stroh = Stroh(c, burgers=self.burgers, axes=self.axes) - def set_burgers(self, burgers): self.burgers = burgers if self.stroh is None: self.init_stroh() - def plot_unit_cell(self, ms=250, ax=None): import matplotlib.pyplot as plt @@ -2220,7 +2237,7 @@ def plot_unit_cell(self, ms=250, ax=None): [0.0, y0, y0, 0.0, 0.0], color="black", zorder=0) bulk_atoms = ax.scatter([], [], color="w", edgecolor="k", - label="lattice atoms") + label="lattice atoms") core1 = ax.scatter([], [], marker="x", label="initial core position", c="r") core2 = ax.scatter([], [], marker="x", label="glide core position", @@ -2230,8 +2247,7 @@ def plot_unit_cell(self, ms=250, ax=None): ax.set_xlabel(r"$\AA$") ax.set_ylabel(r"$\AA$") - - def displacements(self, bulk_positions, center, self_consistent=True, + def displacements(self, bulk_positions, center, self_consistent=True, tol=1e-6, max_iter=100, verbose=True): if self.stroh is None: self.init_stroh() @@ -2251,7 +2267,8 @@ def displacements(self, bulk_positions, center, self_consistent=True, print('disloc SCF', i, '|d1-d2|_inf =', res) i += 1 if i > max_iter: - raise RuntimeError(f'Self-consistency did not converge in {max_iter} cycles') + raise RuntimeError('Self-consistency' + + f'did not converge in {max_iter} cycles') return disp2 def build_cylinder(self, radius, @@ -2271,7 +2288,7 @@ def build_cylinder(self, radius, repeat_extension = np.floor(2.0 * extension / np.diag(self.unit_cell.cell)).astype(int) repeat_core_position = np.floor(2.0 * core_position / - np.diag(self.unit_cell.cell)).astype(int) + np.diag(self.unit_cell.cell)).astype(int) extra_repeat = np.stack((repeat_core_position, repeat_extension)).max(axis=0) @@ -2294,7 +2311,8 @@ def build_cylinder(self, radius, center = np.diag(bulk.cell) / 2 shifted_center = center + core_position - cylinder_mask = get_centering_mask(bulk, radius, core_position, extension) + cylinder_mask = get_centering_mask(bulk, radius, + core_position, extension) # add square borders for the case of large extension or core position x, y, _ = bulk.positions.T @@ -2406,7 +2424,7 @@ def build_impurity_cylinder(self, disloc, impurity, radius, repeat_extension = np.floor(extension / np.diag(self.unit_cell.cell)).astype(int) repeat_core_position = np.floor(core_position / - np.diag(self.unit_cell.cell)).astype(int) + np.diag(self.unit_cell.cell)).astype(int) extra_repeat = np.stack((repeat_core_position, repeat_extension)).max(axis=0) @@ -2459,8 +2477,8 @@ def build_impurity_cylinder(self, disloc, impurity, radius, non_core_mask = np.logical_not(core_mask) displacemets = self.displacements(impurities_bulk.positions[non_core_mask], - shifted_center, - self_consistent=self_consistent) + shifted_center, + self_consistent=self_consistent) impurities_disloc.positions[non_core_mask] += displacemets @@ -2487,6 +2505,7 @@ def build_impurity_cylinder(self, disloc, impurity, radius, return impurities_disloc + class BCCScrew111Dislocation(CubicCrystalDislocation): def __init__(self, alat, C11, C12, C44, symbol='W'): axes = np.array([[1, 1, -2], @@ -2505,7 +2524,7 @@ def __init__(self, alat, C11, C12, C44, symbol='W'): axes, burgers, unit_cell_core_position, parity, glide_distance) - + class BCCEdge111Dislocation(CubicCrystalDislocation): def __init__(self, alat, C11, C12, C44, symbol='W'): axes = np.array([[1, 1, 1], @@ -2513,7 +2532,7 @@ def __init__(self, alat, C11, C12, C44, symbol='W'): [1, 1, -2]]) burgers = alat * np.array([1, 1, 1]) / 2.0 unit_cell_core_position = alat * np.array([(1.0/3.0) * np.sqrt(3.0)/2.0, - 0.25 * np.sqrt(2.0), 0]) + 0.25 * np.sqrt(2.0), 0]) parity = [0, 0] unit_cell = BodyCenteredCubic(directions=axes.tolist(), size=(1, 1, 1), symbol=symbol, @@ -2680,7 +2699,6 @@ def __init__(self, left_dislocation, right_dislocation, super().__init__(*args, **kwargs) - def build_cylinder(self, radius, partial_distance=0, core_position=np.array([0., 0., 0.]), extension=np.array([0., 0., 0.]), @@ -2707,16 +2725,16 @@ def build_cylinder(self, radius, partial_distance=0, [self.glide_distance * partial_distance, 0.0, 0.0]) bulk, disloc = self.left_dislocation.build_cylinder(radius, - extension=extension + partial_distance_Angstrom, - core_position=core_position, - fix_width=fix_width, - self_consistent=self_consistent) + extension=extension + partial_distance_Angstrom, + core_position=core_position, + fix_width=fix_width, + self_consistent=self_consistent) _, disloc_right = self.right_dislocation.build_cylinder(radius, - core_position=core_position + partial_distance_Angstrom, - extension=extension, - fix_width=fix_width, - self_consistent=self_consistent) + core_position=core_position + partial_distance_Angstrom, + extension=extension, + fix_width=fix_width, + self_consistent=self_consistent) u_right = disloc_right.positions - bulk.positions disloc.positions += u_right @@ -2756,7 +2774,7 @@ def __init__(self, alat, C11, C12, C44, symbol='C'): left30 = DiamondGlide30degreePartial(alat, C11, C12, C44) left30.set_burgers(burgers_left) # another 30 degree - burgers_right = alat * np.array([1, -2, 1.]) / 6. + # burgers_right = alat * np.array([1, -2, 1.]) / 6. - default value right30 = DiamondGlide30degreePartial(alat, C11, C12, C44) self_consistent = False super().__init__(left30, right30, unit_cell, alat, C11, C12, C44, @@ -2796,7 +2814,7 @@ def __init__(self, alat, C11, C12, C44, symbol='C'): left30 = DiamondGlide30degreePartial(alat, C11, C12, C44) left30.set_burgers(burgers_left) # 90 degree - burgers_right = alat * np.array([1, 1, -2.]) / 6. + # burgers_right = alat * np.array([1, 1, -2.]) / 6. - default value right90 = DiamondGlide90degreePartial(alat, C11, C12, C44) self_consistent = False super().__init__(left30, right90, unit_cell, alat, C11, C12, C44, @@ -2816,14 +2834,18 @@ def __init__(self, alat, C11, C12, C44, symbol='Fe'): parity = [0, 0] unit_cell = FaceCenteredCubic(symbol, directions=axes.tolist(), - pbc=(False, False, True), - latticeconstant=alat) + pbc=(False, False, True), + latticeconstant=alat) # put the dislocation in the centroid of the first triangle in xy plane # get sorting of the atoms in the distance of atoms in xy plane - sorted_indices = np.argsort(np.linalg.norm(unit_cell.positions[:, :2], axis=1)) - # centroid coordinates are simply mean of x y coordinates of the trianlge - disloCenterX, disloCenterY, _ = unit_cell.positions[sorted_indices[:3]].mean(axis=0) + sorted_indices = np.argsort(np.linalg.norm(unit_cell.positions[:, :2], + axis=1)) + # centroid coordinates are simply + # mean of x y coordinates of the trianlge + disloCenterX, \ + disloCenterY, \ + _ = unit_cell.positions[sorted_indices[:3]].mean(axis=0) unit_cell_core_position = np.array([disloCenterX, disloCenterY, 0]) @@ -2869,7 +2891,7 @@ def __init__(self, alat, C11, C12, C44, symbol='Fe'): left_shockley = FCCScrewShockleyPartial(alat, C11, C12, C44) left_shockley.set_burgers(burgers_left) # another Shockley partial - # burgers_right = alat * np.array([1, -2, 1.]) / 6. + # burgers_right = alat * np.array([1, -2, 1.]) / 6. - default value right_shockley = FCCScrewShockleyPartial(alat, C11, C12, C44) self_consistent = True super().__init__(left_shockley, right_shockley, @@ -2984,7 +3006,8 @@ def gamma_line(unit_cell, calc=None, shift_dir=0, surface=2, if image.get_forces().max() < fmax: raise RuntimeError( - "Initial max force is smaller than fmax! Check surface direction") + "Initial max force is smaller than fmax!" + + "Check surface direction") if relax: opt = LBFGSLineSearch(image) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index def64c1c..22242223 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -28,7 +28,6 @@ import numpy as np from ase.calculators.lammpslib import LAMMPSlib -from scipy.optimize import minimize from matscipy.calculators.eam import EAM test_dir = os.path.dirname(os.path.realpath(__file__)) @@ -58,7 +57,8 @@ class TestDislocation(matscipytest.MatSciPyTestCase): """Class to store test for dislocation.py module.""" - @unittest.skipIf("atomman" not in sys.modules, 'requires Stroh solution from atomman to run') + @unittest.skipIf("atomman" not in sys.modules, + 'requires Stroh solution from atomman to run') def test_core_position(self): """Make screw dislocation and fit a core position to it. @@ -94,7 +94,8 @@ def test_core_position(self): self.assertArrayAlmostEqual(core_pos, initial_guess + center[:2], tol=1e-4) def test_elastic_constants_EAM(self): - """Test the get_elastic_constants() function using matscipy EAM calculator.""" + """Test the get_elastic_constants() + function using matscipy EAM calculator.""" target_values = np.array([3.14339177996466, # alat 523.0266819809012, # C11 202.1786296941397, # C12 @@ -108,7 +109,8 @@ def test_elastic_constants_EAM(self): self.assertArrayAlmostEqual(obtained_values, target_values, tol=1e-4) - # This function tests the lammpslib and LAMMPS installation and thus skipped during automated testing + # This function tests the lammpslib and LAMMPS installation + # skipped during automated testing @unittest.skipIf("lammps" not in sys.modules, "LAMMPS installation is required and thus is not good for automated testing") def test_elastic_constants_lammpslib(self): @@ -138,7 +140,8 @@ def test_elastic_constants_lammpslib(self): self.assertArrayAlmostEqual(obtained_values, target_values, tol=1e-4) - # This function tests the lammpslib and LAMMPS installation and thus skipped during automated testing + # This function tests the lammpslib and LAMMPS installation + # skipped during automated testing @unittest.skipIf("lammps" not in sys.modules or "atomman" not in sys.modules, "LAMMPS installation and Stroh solution are required") @@ -216,7 +219,8 @@ def test_differential_displacement(self): print("'dd_test.png' will be created: check the displacement map") fig.savefig("dd_test.png") - @unittest.skipIf("atomman" not in sys.modules, 'requires Stroh solution from atomman to run') + @unittest.skipIf("atomman" not in sys.modules, + 'requires Stroh solution from atomman to run') def test_read_dislo_QMMM(self): """Test read_dislo_QMMM() function""" @@ -259,13 +263,17 @@ def test_read_dislo_QMMM(self): total_Nat_type += Nat_type self.assertEqual(Nat_type, target_values[atom_type]) - self.assertEqual(Nat, total_Nat_type) # total number of atoms in region is equal to Nat (no atoms unmapped) + # total number of atoms in region is equal to Nat (no atoms unmapped) + self.assertEqual(Nat, total_Nat_type) # TODO - # self.assertAtomsAlmostEqual(disloc, test_disloc) - gives an error of _cell attribute new ase version? + # self.assertAtomsAlmostEqual(disloc, test_disloc) - + # gives an error of _cell attribute new ase version? - @unittest.skipIf("atomman" not in sys.modules, 'requires Stroh solution from atomman to run') + @unittest.skipIf("atomman" not in sys.modules, + 'requires Stroh solution from atomman to run') def test_stroh_solution(self): - """Builds isotropic Stroh solution and compares it to Volterra solution""" + """Builds isotropic Stroh solution + and compares it to Volterra solution""" alat = 3.14 C11 = 523.0 @@ -274,7 +282,8 @@ def test_stroh_solution(self): # A = 2. * C44 / (C11 - C12) # print(A) # A = 0.999937 very isotropic material. - # At values closer to 1.0 Stroh solution is numerically unstable and does not pass checks + # At values closer to 1.0 Stroh solution is numerically unstable + # and does not pass checks cylinder_r = 40 burgers = alat * np.sqrt(3.0) / 2. @@ -287,26 +296,32 @@ def test_stroh_solution(self): u_volterra = np.arctan2(y, x) * burgers / (2.0 * np.pi) # compare x and y components with zeros - isotropic solution - self.assertArrayAlmostEqual(np.zeros_like(u_volterra), u_stroh[:, 0], tol=1e-4) - self.assertArrayAlmostEqual(np.zeros_like(u_volterra), u_stroh[:, 1], tol=1e-4) + self.assertArrayAlmostEqual(np.zeros_like(u_volterra), u_stroh[:, 0], + tol=1e-4) + self.assertArrayAlmostEqual(np.zeros_like(u_volterra), u_stroh[:, 1], + tol=1e-4) # compare z component with simple Volterra solution self.assertArrayAlmostEqual(u_volterra, u_stroh[:, 2]) def test_make_screw_quadrupole_kink(self): - """Test the total number of atoms in the quadrupole double kink configuration""" + """Test the total number of atoms in the quadrupole + double kink configuration""" alat = 3.14 n1u = 5 kink_length = 20 - kink, _, _ = sd.make_screw_quadrupole_kink(alat=alat, n1u=n1u, kink_length=kink_length) + kink, _, _ = sd.make_screw_quadrupole_kink(alat=alat, n1u=n1u, + kink_length=kink_length) quadrupole_base, _, _, _ = sd.make_screw_quadrupole(alat=alat, n1u=n1u) self.assertEqual(len(kink), len(quadrupole_base) * 2 * kink_length) - @unittest.skipIf("atomman" not in sys.modules, 'requires Stroh solution from atomman to run') + @unittest.skipIf("atomman" not in sys.modules, + 'requires Stroh solution from atomman to run') def test_make_screw_cyl_kink(self): - """Test the total number of atoms and number of fixed atoms in the cylinder double kink configuration""" + """Test the total number of atoms and number of fixed atoms + in the cylinder double kink configuration""" alat = 3.14339177996466 C11 = 523.0266819809012 @@ -319,11 +334,19 @@ def test_make_screw_cyl_kink(self): cylinder_r = 40 kink_length = 26 - kink, large_disloc, straight_bulk = sd.make_screw_cyl_kink(alat, C11, C12, C44, kink_length=kink_length, - cylinder_r=cylinder_r, kind="double") + kink, \ + large_disloc, _ = sd.make_screw_cyl_kink(alat, + C11, + C12, + C44, + kink_length=kink_length, + cylinder_r=cylinder_r, + kind="double") # check the total number of atoms as compared to make_screw_cyl() - disloc, _, _ = sd.make_screw_cyl(alat, C11, C12, C12, cylinder_r=cylinder_r, l_extend=center) + disloc, _, _ = sd.make_screw_cyl(alat, C11, C12, C12, + cylinder_r=cylinder_r, + l_extend=center) self.assertEqual(len(kink), len(disloc) * 2 * kink_length) @@ -345,12 +368,15 @@ def test_slice_long_dislo(self): n1u = 5 kink_length = 20 - kink, straight_dislo, kink_bulk = sd.make_screw_quadrupole_kink(alat=alat, n1u=n1u, kink_length=kink_length) + kink, _, kink_bulk = sd.make_screw_quadrupole_kink(alat=alat, + n1u=n1u, + kink_length=kink_length) quadrupole_base, _, _, _ = sd.make_screw_quadrupole(alat=alat, n1u=n1u) sliced_kink, core_positions = sd.slice_long_dislo(kink, kink_bulk, b) - # check the number of sliced configurations is equal to length of 2 * kink_length * 3 (for double kink) + # check the number of sliced configurations is equal + # to length of 2 * kink_length * 3 (for double kink) self.assertEqual(len(sliced_kink), kink_length * 3 * 2) # check that the bulk and kink slices are the same size @@ -361,16 +387,26 @@ def test_slice_long_dislo(self): # check that the size of slices are the same as single b configuration self.assertArrayAlmostEqual(len(quadrupole_base), len(sliced_kink[0][0])) - right_kink, straight_dislo, kink_bulk = sd.make_screw_quadrupole_kink(alat=alat, n1u=n1u, kind="right", - kink_length=kink_length) + right_kink, _, \ + kink_bulk = sd.make_screw_quadrupole_kink(alat=alat, + n1u=n1u, + kind="right", + kink_length=kink_length) + sliced_right_kink, _ = sd.slice_long_dislo(right_kink, kink_bulk, b) - # check the number of sliced configurations is equal to length of kink_length * 3 - 2 (for right kink) + # check the number of sliced configurations is equal + # to length of kink_length * 3 - 2 (for right kink) self.assertEqual(len(sliced_right_kink), kink_length * 3 - 2) - left_kink, straight_dislo, kink_bulk = sd.make_screw_quadrupole_kink(alat=alat, n1u=n1u, kind="left", - kink_length=kink_length) + left_kink, _, \ + kink_bulk = sd.make_screw_quadrupole_kink(alat=alat, + n1u=n1u, + kind="left", + kink_length=kink_length) + sliced_left_kink, _ = sd.slice_long_dislo(left_kink, kink_bulk, b) - # check the number of sliced configurations is equal to length of kink_length * 3 - 1 (for left kink) + # check the number of sliced configurations is equal + # to length of kink_length * 3 - 1 (for left kink) self.assertEqual(len(sliced_left_kink), kink_length * 3 - 1) def check_disloc(self, cls, ref_angle, structure="BCC", test_u=True, @@ -393,7 +429,8 @@ def check_disloc(self, cls, ref_angle, structure="BCC", test_u=True, displacement = disloc.positions - bulk.positions - np.testing.assert_array_almost_equal(displacement, stroh_displacement) + np.testing.assert_array_almost_equal(displacement, + stroh_displacement) results = sd.ovito_dxa_straight_dislo_info(disloc, structure=structure) assert len(results) == 1 @@ -404,16 +441,16 @@ def check_disloc(self, cls, ref_angle, structure="BCC", test_u=True, print(f'angle = {angle} ref_angle = {ref_angle} err = {err}') assert abs(err) < tol - @unittest.skipIf("atomman" not in sys.modules or + @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") def test_screw_dislocation(self): self.check_disloc(sd.BCCScrew111Dislocation, 0.0) - @unittest.skipIf("atomman" not in sys.modules or + @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") - def test_edge_dislocation(self): + def test_edge_dislocation(self): self.check_disloc(sd.BCCEdge111Dislocation, 90.0) @unittest.skipIf("atomman" not in sys.modules or @@ -430,7 +467,7 @@ def test_edge100110_dislocation(self,): self.check_disloc(sd.BCCEdge100110Dislocation, 90.0, burgers=np.array([1.0, 0.0, 0.0])) - @unittest.skipIf("atomman" not in sys.modules or + @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") def test_mixed_dislocation(self): @@ -452,7 +489,6 @@ def test_90degree_diamond_partial_dislocation(self,): structure="Diamond", burgers=(1.0 / 6.0) * np.array([2.0, 1.0, 1.0])) - @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") @@ -461,7 +497,6 @@ def test_screw_diamond_dislocation(self,): structure="Diamond", test_u=False, burgers=(1.0 / 2.0) * np.array([0.0, 1.0, 1.0])) - @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") @@ -542,58 +577,53 @@ def test_mixed_glide(self): def test_edge100_glide(self): self.check_glide_configs(sd.BCCEdge100Dislocation) - @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") def test_edge100110_glide(self): - self.check_glide_configs(sd.BCCEdge100110Dislocation) - + self.check_glide_configs(sd.BCCEdge100110Dislocation) @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") def test_30degree_diamond_partial_glide(self): - self.check_glide_configs(sd.DiamondGlide30degreePartial, - structure="Diamond") - + self.check_glide_configs(sd.DiamondGlide30degreePartial, + structure="Diamond") @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") def test_90degree_diamond_partial_glide(self): - self.check_glide_configs(sd.DiamondGlide90degreePartial, - structure="Diamond") - + self.check_glide_configs(sd.DiamondGlide90degreePartial, + structure="Diamond") @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") def test_screw_diamond_glide(self): - self.check_glide_configs(sd.DiamondGlideScrew, - structure="Diamond") - + self.check_glide_configs(sd.DiamondGlideScrew, + structure="Diamond") @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") def test_60degree_diamond_glide(self): - self.check_glide_configs(sd.DiamondGlide60Degree, - structure="Diamond") + self.check_glide_configs(sd.DiamondGlide60Degree, + structure="Diamond") @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") def test_fcc_screw_shockley_partial_glide(self): - self.check_glide_configs(sd.FCCScrewShockleyPartial, - structure="FCC") + self.check_glide_configs(sd.FCCScrewShockleyPartial, + structure="FCC") @unittest.skipIf("atomman" not in sys.modules or "ovito" not in sys.modules, "requires atomman and ovito") def test_fcc_screw_110_glide(self): - self.check_glide_configs(sd.FCCScrew110Dislocation, - structure="FCC") + self.check_glide_configs(sd.FCCScrew110Dislocation, + structure="FCC") def test_fixed_line_atoms(self): @@ -627,9 +657,9 @@ def test_fixed_line_atoms(self): # forces on unconstrained atoms are non zero assert (W.get_forces()[~fixed_mask] != 0.0).all() - @unittest.skipIf("lammps" not in sys.modules, - "LAMMPS installation is required and thus is not good for automated testing") + "LAMMPS installation is required and " + + "thus is not good for automated testing") def test_gamma_line(self): # eam_4 parameters From 17276e2554629a78005b5cd754c9e6d342185121 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Fri, 21 Apr 2023 19:33:54 +0200 Subject: [PATCH 26/65] ENH: added FCC Edge Shockley partial dislocation --- matscipy/dislocation.py | 31 +++++++++++++++++++++++++++++++ 1 file changed, 31 insertions(+) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index f195961b..36d5bf7f 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -2901,6 +2901,37 @@ def __init__(self, alat, C11, C12, C44, symbol='Fe'): self_consistent=self_consistent) +class FCCEdgeShockleyPartial(CubicCrystalDislocation): + def __init__(self, alat, C11, C12, C44, symbol='Fe'): + axes = np.array([[1, -1, 0], + [1, 1, 1], + [-1, -1, 2]]) + + burgers = alat * np.array([1, -2, 1.]) / 6. + + parity = [0, 0] + + unit_cell = FaceCenteredCubic(symbol, directions=axes.tolist(), + pbc=(False, False, True), + latticeconstant=alat) + + disloCenterX = 0.0 + # middle between two (111) planes + disloCenterY = unit_cell.cell[1][1] / 6.0 + + unit_cell_core_position = np.array([disloCenterX, + disloCenterY, 0]) + + glide_distance = alat * np.linalg.norm(axes[0]) / 4.0 + + n_planes = 6 + self_consistent = True + super().__init__(unit_cell, alat, C11, C12, C44, + axes, burgers, unit_cell_core_position, parity, + glide_distance, n_planes=n_planes, + self_consistent=self_consistent) + + class FixedLineAtoms: """Constrain atoms to move along a given direction only.""" def __init__(self, a, direction): From 87bfe641f3028dfbeebc349d4c58a401c5d1327c Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Fri, 21 Apr 2023 19:35:47 +0200 Subject: [PATCH 27/65] TST: added test for FCCEdgeShockleyPartial --- tests/test_dislocation.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 22242223..49f1ac5e 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -521,6 +521,14 @@ def test_fcc_screw110_dislocation(self,): structure="FCC", test_u=False, burgers=(1.0 / 2.0) * np.array([0.0, 1.0, 1.0])) + @unittest.skipIf("atomman" not in sys.modules or + "ovito" not in sys.modules, + "requires atomman and ovito") + def test_fcc_edge_shockley_partial_dislocation(self,): + self.check_disloc(sd.FCCEdgeShockleyPartial, 60.0, + structure="FCC", + burgers=(1.0 / 6.0) * np.array([1.0, 2.0, 1.0])) + def check_glide_configs(self, cls, structure="BCC"): alat = 3.14339177996466 C11 = 523.0266819809012 @@ -696,5 +704,6 @@ def test_gamma_line(self): np.testing.assert_almost_equal(E, target_E, decimal=3) np.testing.assert_almost_equal(shift, target_shift, decimal=3) + if __name__ == '__main__': unittest.main() From a47673cda6ae3bec7ec1fb9c7c94e4a30594d10a Mon Sep 17 00:00:00 2001 From: Lars Pastewka Date: Mon, 24 Apr 2023 08:37:20 +0200 Subject: [PATCH 28/65] BUILD: Added pure: false --- meson.build | 1 + 1 file changed, 1 insertion(+) diff --git a/meson.build b/meson.build index 167b3c77..97371eef 100644 --- a/meson.build +++ b/meson.build @@ -9,6 +9,7 @@ project( pymod = import('python') python = pymod.find_installation('python3', required: true, + pure: false ) subdir('c') From 2cc1dcb2789a4b448568812553bcca704c214075 Mon Sep 17 00:00:00 2001 From: Lars Pastewka Date: Mon, 24 Apr 2023 08:41:13 +0200 Subject: [PATCH 29/65] BUILD: Updates meson and meson-python requirements --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 04d2d35a..dcb05288 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,5 +1,5 @@ [build-system] -requires = ["meson>=0.46.0", "meson-python>=0.11.0", "ninja", "oldest-supported-numpy"] +requires = ["meson>=1.0.0", "meson-python>=0.13.0", "ninja", "oldest-supported-numpy"] build-backend = "mesonpy" [project] From 0077c25a4c33cdfe9159f100edd4fe0c91697f5e Mon Sep 17 00:00:00 2001 From: Lars Pastewka Date: Mon, 24 Apr 2023 08:55:42 +0200 Subject: [PATCH 30/65] CI: Install meson through pip --- .github/workflows/run_tests.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/run_tests.yml b/.github/workflows/run_tests.yml index ab8905f0..1aa952b5 100644 --- a/.github/workflows/run_tests.yml +++ b/.github/workflows/run_tests.yml @@ -23,7 +23,9 @@ jobs: - name: install_python run: | sudo apt-get update -qy - sudo apt-get install -y python3-dev python3-pip python3-venv libxml2-dev libxslt-dev zlib1g-dev meson + sudo apt-get install -y python3-dev python3-pip python3-venv libxml2-dev libxslt-dev zlib1g-dev + # Upgrade to latest meson and ninja + sudo pip install --upgrade meson ninja - name: build_c run: | From aa227aecc480a3ebf7362277b48d181aa84cda2e Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 24 Apr 2023 12:35:47 +0200 Subject: [PATCH 31/65] ENH: added FCC Edge 110 dislocation --- matscipy/dislocation.py | 46 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 46 insertions(+) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index 36d5bf7f..4bffca0c 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -2932,6 +2932,52 @@ def __init__(self, alat, C11, C12, C44, symbol='Fe'): self_consistent=self_consistent) +class FCCEdge110Dislocation(CubicCrystalDissociatedDislocation): + def __init__(self, alat, C11, C12, C44, symbol='Fe'): + + axes = np.array([[1, -1, 0], + [1, 1, 1], + [-1, -1, 2]]) + + # aiming for the resulting burgers vector + burgers = alat * np.array([1, -1, 0]) / 2. + + unit_cell = FaceCenteredCubic(symbol, directions=axes.tolist(), + pbc=(False, False, True), + latticeconstant=alat) + + disloCenterX = 0.0 + # middle between two (111) planes + disloCenterY = unit_cell.cell[1][1] / 6.0 + + unit_cell_core_position = np.array([disloCenterX, + disloCenterY, 0]) + + parity = [0, 0] + + unit_cell = FaceCenteredCubic(symbol, directions=axes.tolist(), + pbc=(False, False, True), + latticeconstant=alat) + + glide_distance = alat * np.linalg.norm(axes[0]) / 4.0 + + n_planes = 6 + + # Shockley partial + burgers_left = alat * np.array([2., -1., -1.]) / 6. + left_shockley = FCCEdgeShockleyPartial(alat, C11, C12, C44) + left_shockley.set_burgers(burgers_left) + # another Shockley partial + # burgers_right = alat * np.array([1, -2, 1.]) / 6. - default value + right_shockley = FCCEdgeShockleyPartial(alat, C11, C12, C44) + self_consistent = True + super().__init__(left_shockley, right_shockley, + unit_cell, alat, C11, C12, C44, + axes, burgers, unit_cell_core_position, parity, + glide_distance, n_planes=n_planes, + self_consistent=self_consistent) + + class FixedLineAtoms: """Constrain atoms to move along a given direction only.""" def __init__(self, a, direction): From 8ada159de347e7f4b85b8b0d98f525fb5b49aa11 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 24 Apr 2023 12:36:25 +0200 Subject: [PATCH 32/65] TST: added test for FCCEdge110 dislocation --- tests/test_dislocation.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 49f1ac5e..a18fd2b4 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -529,6 +529,14 @@ def test_fcc_edge_shockley_partial_dislocation(self,): structure="FCC", burgers=(1.0 / 6.0) * np.array([1.0, 2.0, 1.0])) + @unittest.skipIf("atomman" not in sys.modules or + "ovito" not in sys.modules, + "requires atomman and ovito") + def test_fcc_edge110_partial_dislocation(self,): + self.check_disloc(sd.FCCEdge110Dislocation, 90.0, + structure="FCC", test_u=False, + burgers=(1.0 / 2.0) * np.array([1.0, 1.0, 0.0])) + def check_glide_configs(self, cls, structure="BCC"): alat = 3.14339177996466 C11 = 523.0266819809012 @@ -633,6 +641,13 @@ def test_fcc_screw_110_glide(self): self.check_glide_configs(sd.FCCScrew110Dislocation, structure="FCC") + @unittest.skipIf("atomman" not in sys.modules or + "ovito" not in sys.modules, + "requires atomman and ovito") + def test_fcc_edge_shockley_partial_glide(self): + self.check_glide_configs(sd.FCCEdgeShockleyPartial, + structure="FCC") + def test_fixed_line_atoms(self): from ase.build import bulk From ebdff6613682e139012b3267f8f44757cc19829e Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 24 Apr 2023 12:40:48 +0200 Subject: [PATCH 33/65] TST: added FCCEdge110 glide configs test --- tests/test_dislocation.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index a18fd2b4..d4980e35 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -648,6 +648,13 @@ def test_fcc_edge_shockley_partial_glide(self): self.check_glide_configs(sd.FCCEdgeShockleyPartial, structure="FCC") + @unittest.skipIf("atomman" not in sys.modules or + "ovito" not in sys.modules, + "requires atomman and ovito") + def test_fcc_edge_dislocation_glide(self): + self.check_glide_configs(sd.FCCEdge110Dislocation, + structure="FCC") + def test_fixed_line_atoms(self): from ase.build import bulk From a3879319318f9d4ffe9095cd633943a3e6d90e7c Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 24 Apr 2023 13:11:30 +0200 Subject: [PATCH 34/65] ENH: added displacements for dissociated dislo --- matscipy/dislocation.py | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index 4bffca0c..d49085b5 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -2741,6 +2741,25 @@ def build_cylinder(self, radius, partial_distance=0, return bulk, disloc + def displacements(self, bulk_positions, center, + partial_distance=0, **kwargs): + """Overloaded function to provide correct displacements + for the dissociated dislocation. + Partial distance is provided as an integer to define number + of glide distances between two partials. + """ + + partial_distance_Angstrom = np.array( + [self.glide_distance * partial_distance, 0.0, 0.0]) + + left_u = self.left_dislocation.displacements(bulk_positions, center, + **kwargs) + right_u = self.right_dislocation.displacements(bulk_positions, + center + partial_distance_Angstrom, + **kwargs) + + return left_u + right_u + class DiamondGlideScrew(CubicCrystalDissociatedDislocation): def __init__(self, alat, C11, C12, C44, symbol='C'): From 383b8d9c1fcdd9bdf1e3da77436d34ab68096c16 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Mon, 24 Apr 2023 13:12:55 +0200 Subject: [PATCH 35/65] TST: enabled tests_u for dissociated dislocations --- tests/test_dislocation.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index d4980e35..60081683 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -494,7 +494,7 @@ def test_90degree_diamond_partial_dislocation(self,): "requires atomman and ovito") def test_screw_diamond_dislocation(self,): self.check_disloc(sd.DiamondGlideScrew, 0.0, - structure="Diamond", test_u=False, + structure="Diamond", burgers=(1.0 / 2.0) * np.array([0.0, 1.0, 1.0])) @unittest.skipIf("atomman" not in sys.modules or @@ -502,7 +502,7 @@ def test_screw_diamond_dislocation(self,): "requires atomman and ovito") def test_60degree_diamond_dislocation(self,): self.check_disloc(sd.DiamondGlide60Degree, 60.0, - structure="Diamond", test_u=False, + structure="Diamond", burgers=(1.0 / 2.0) * np.array([1.0, 0.0, 1.0])) @unittest.skipIf("atomman" not in sys.modules or @@ -518,7 +518,7 @@ def test_fcc_screw_shockley_partial_dislocation(self,): "requires atomman and ovito") def test_fcc_screw110_dislocation(self,): self.check_disloc(sd.FCCScrew110Dislocation, 0.0, - structure="FCC", test_u=False, + structure="FCC", burgers=(1.0 / 2.0) * np.array([0.0, 1.0, 1.0])) @unittest.skipIf("atomman" not in sys.modules or @@ -534,7 +534,7 @@ def test_fcc_edge_shockley_partial_dislocation(self,): "requires atomman and ovito") def test_fcc_edge110_partial_dislocation(self,): self.check_disloc(sd.FCCEdge110Dislocation, 90.0, - structure="FCC", test_u=False, + structure="FCC", burgers=(1.0 / 2.0) * np.array([1.0, 1.0, 0.0])) def check_glide_configs(self, cls, structure="BCC"): From e687afe2f346a7752110a146bf0afde2fc72f1d5 Mon Sep 17 00:00:00 2001 From: Lars Pastewka Date: Mon, 24 Apr 2023 13:56:17 +0200 Subject: [PATCH 36/65] CI: Use pip to install meson and ninja, also when publishing --- .github/workflows/publish.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml index 616d104f..2d758785 100644 --- a/.github/workflows/publish.yml +++ b/.github/workflows/publish.yml @@ -20,7 +20,9 @@ jobs: - name: install_python run: | sudo apt-get update -qy - sudo apt-get install -y python3-dev python3-pip libxml2-dev libxslt-dev zlib1g-dev meson + sudo apt-get install -y python3-dev python3-pip libxml2-dev libxslt-dev zlib1g-dev + # Upgrade to latest meson and ninja + sudo pip install --upgrade meson ninja - name: install_package run: | From 82797bcb5590cb9857d45a8a61561cc8bc6c52db Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Thu, 27 Apr 2023 13:24:27 +0200 Subject: [PATCH 37/65] TST: added test with non default symbol This was broken for the dissociated dislocations: the symbol was not assigned correctly. --- tests/test_dislocation.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 60081683..4596bb49 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -416,8 +416,13 @@ def check_disloc(self, cls, ref_angle, structure="BCC", test_u=True, C12 = 202.1786296941397 C44 = 160.88179872237012 - d = cls(alat, C11, C12, C44) + d = cls(alat, C11, C12, C44, symbol="Al") bulk, disloc = d.build_cylinder(20.0) + + # test that assigning non default symbol worked + assert np.unique(bulk.get_chemical_symbols()) == "Al" + assert np.unique(disloc.get_chemical_symbols()) == "Al" + assert len(bulk) == len(disloc) if test_u: From 0f0555e757330a3cb33411a05f68717cb0c28724 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Thu, 27 Apr 2023 13:25:24 +0200 Subject: [PATCH 38/65] BUG: fixed symbol assignment For the disslciated dislocations I switched to copying the properties from one of the provided partials rather than hardcoding it again. Also added the internal testing of the parameters of the two partials and resulting burgers vector. --- matscipy/dislocation.py | 201 ++++++++++++++++------------------------ 1 file changed, 82 insertions(+), 119 deletions(-) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index d49085b5..6a7ab693 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -2691,13 +2691,68 @@ class CubicCrystalDissociatedDislocation(CubicCrystalDislocation): 'left_dislocation' and 'right_dislocations' are expected to be instances of classes derived from CubicCrystalDislocation class. """ - def __init__(self, left_dislocation, right_dislocation, - *args, **kwargs): + def __init__(self, left_dislocation, right_dislocation, burgers): + + try: + np.testing.assert_almost_equal(left_dislocation.burgers + + right_dislocation.burgers, + burgers) + except AssertionError as error: + print(error) + raise ValueError("Burgers vectors of left and right disloctions" + + "do not add up to the desired vector") + + # checking that parameters of + # left and right dislocations are the same + try: + assert left_dislocation.alat == right_dislocation.alat + assert left_dislocation.C11 == right_dislocation.C11 + assert left_dislocation.C12 == right_dislocation.C12 + assert left_dislocation.C44 == right_dislocation.C44 + + np.testing.assert_equal(left_dislocation.unit_cell.get_chemical_symbols(), + right_dislocation.unit_cell.get_chemical_symbols()) + np.testing.assert_equal(left_dislocation.unit_cell.cell.cellpar(), + right_dislocation.unit_cell.cell.cellpar()) + np.testing.assert_equal(left_dislocation.unit_cell.positions, + right_dislocation.unit_cell.positions) + + np.testing.assert_equal(left_dislocation.axes, + right_dislocation.axes) + + np.testing.assert_equal(left_dislocation.unit_cell_core_position, + right_dislocation.unit_cell_core_position) + + np.testing.assert_equal(left_dislocation.parity, + right_dislocation.parity) + + np.testing.assert_equal(left_dislocation.glide_distance, + right_dislocation.glide_distance) + + assert left_dislocation.n_planes == right_dislocation.n_planes + assert left_dislocation.self_consistent == right_dislocation.self_consistent + + except AssertionError as error: + print("Parameters of left and right partials are not the same!") + print(error) + raise ValueError("Parameters of left and right" + + "partials must be the same") self.left_dislocation = left_dislocation self.right_dislocation = right_dislocation - super().__init__(*args, **kwargs) + super().__init__(left_dislocation.unit_cell, + left_dislocation.alat, + left_dislocation.C11, + left_dislocation.C12, + left_dislocation.C44, + left_dislocation.axes, + burgers, + unit_cell_core_position=left_dislocation.unit_cell_core_position, + parity=left_dislocation.parity, + glide_distance=right_dislocation.glide_distance, + n_planes=left_dislocation.n_planes, + self_consistent=left_dislocation.self_consistent) def build_cylinder(self, radius, partial_distance=0, core_position=np.array([0., 0., 0.]), @@ -2764,82 +2819,40 @@ def displacements(self, bulk_positions, center, class DiamondGlideScrew(CubicCrystalDissociatedDislocation): def __init__(self, alat, C11, C12, C44, symbol='C'): - axes = np.array([[1, 1, -2], - [1, 1, 1], - [1, -1, 0]]) - # aiming for the resulting burgers vector burgers = alat * np.array([1, -1, 0]) / 2. - disloCenterX = 0.5 * (alat * np.linalg.norm(axes[0])) / 6.0 - # 1/4 + 1/2 (1/3 - 1/4) - to be in the middle of the glide set - disloCenterY = 7.0 * (alat * np.linalg.norm(axes[1])) / 24.0 - - unit_cell_core_position = np.array([disloCenterX, - disloCenterY, 0]) - - parity = [0, 0] - - unit_cell = Diamond(symbol, directions=axes.tolist(), - pbc=(False, False, True), - latticeconstant=alat) - - glide_distance = alat * np.linalg.norm(axes[0]) / 4.0 - - n_planes = 2 - # 30 degree burgers_left = alat * np.array([2., -1., -1.]) / 6. - left30 = DiamondGlide30degreePartial(alat, C11, C12, C44) + + left30 = DiamondGlide30degreePartial(alat, C11, C12, C44, + symbol=symbol) left30.set_burgers(burgers_left) # another 30 degree # burgers_right = alat * np.array([1, -2, 1.]) / 6. - default value - right30 = DiamondGlide30degreePartial(alat, C11, C12, C44) - self_consistent = False - super().__init__(left30, right30, unit_cell, alat, C11, C12, C44, - axes, burgers, unit_cell_core_position, parity, - glide_distance, n_planes=n_planes, - self_consistent=self_consistent) + right30 = DiamondGlide30degreePartial(alat, C11, C12, C44, + symbol=symbol) + + super().__init__(left30, right30, burgers) class DiamondGlide60Degree(CubicCrystalDissociatedDislocation): def __init__(self, alat, C11, C12, C44, symbol='C'): - axes = np.array([[1, 1, -2], - [1, 1, 1], - [1, -1, 0]]) # aiming for the resulting burgers vector burgers = alat * np.array([1, 0, -1]) / 2. - disloCenterX = 0.5 * (alat * np.linalg.norm(axes[0])) / 6.0 - # 1/4 + 1/2 (1/3 - 1/4) - to be in the middle of the glide set - disloCenterY = 7.0 * (alat * np.linalg.norm(axes[1])) / 24.0 - - unit_cell_core_position = np.array([disloCenterX, - disloCenterY, 0]) - - parity = [0, 0] - - unit_cell = Diamond(symbol, directions=axes.tolist(), - pbc=(False, False, True), - latticeconstant=alat) - - glide_distance = alat * np.linalg.norm(axes[0]) / 4.0 - - n_planes = 2 - # 30 degree burgers_left = alat * np.array([2., -1., -1.]) / 6. - left30 = DiamondGlide30degreePartial(alat, C11, C12, C44) + left30 = DiamondGlide30degreePartial(alat, C11, C12, C44, + symbol=symbol) left30.set_burgers(burgers_left) # 90 degree # burgers_right = alat * np.array([1, 1, -2.]) / 6. - default value - right90 = DiamondGlide90degreePartial(alat, C11, C12, C44) - self_consistent = False - super().__init__(left30, right90, unit_cell, alat, C11, C12, C44, - axes, burgers, unit_cell_core_position, parity, - glide_distance, n_planes=n_planes, - self_consistent=self_consistent) + right90 = DiamondGlide90degreePartial(alat, C11, C12, C44, + symbol=symbol) + + super().__init__(left30, right90, burgers) class FCCScrewShockleyPartial(CubicCrystalDislocation): @@ -2882,42 +2895,19 @@ def __init__(self, alat, C11, C12, C44, symbol='Fe'): class FCCScrew110Dislocation(CubicCrystalDissociatedDislocation): def __init__(self, alat, C11, C12, C44, symbol='Fe'): - axes = np.array([[1, 1, -2], - [1, 1, 1], - [1, -1, 0]]) - # aiming for the resulting burgers vector burgers = alat * np.array([1, -1, 0]) / 2. - disloCenterX = 0.5 * (alat * np.linalg.norm(axes[0])) / 4.0 - disloCenterY = (alat * np.linalg.norm(axes[1])) / 6 - - unit_cell_core_position = np.array([disloCenterX, - disloCenterY, 0]) - - parity = [0, 0] - - unit_cell = FaceCenteredCubic(symbol, directions=axes.tolist(), - pbc=(False, False, True), - latticeconstant=alat) - - glide_distance = alat * np.linalg.norm(axes[0]) / 4.0 - - n_planes = 2 - # Shockley partial burgers_left = alat * np.array([2., -1., -1.]) / 6. - left_shockley = FCCScrewShockleyPartial(alat, C11, C12, C44) + left_shockley = FCCScrewShockleyPartial(alat, C11, C12, C44, + symbol=symbol) left_shockley.set_burgers(burgers_left) # another Shockley partial # burgers_right = alat * np.array([1, -2, 1.]) / 6. - default value - right_shockley = FCCScrewShockleyPartial(alat, C11, C12, C44) - self_consistent = True - super().__init__(left_shockley, right_shockley, - unit_cell, alat, C11, C12, C44, - axes, burgers, unit_cell_core_position, parity, - glide_distance, n_planes=n_planes, - self_consistent=self_consistent) + right_shockley = FCCScrewShockleyPartial(alat, C11, C12, C44, + symbol=symbol) + super().__init__(left_shockley, right_shockley, burgers) class FCCEdgeShockleyPartial(CubicCrystalDislocation): @@ -2954,47 +2944,20 @@ def __init__(self, alat, C11, C12, C44, symbol='Fe'): class FCCEdge110Dislocation(CubicCrystalDissociatedDislocation): def __init__(self, alat, C11, C12, C44, symbol='Fe'): - axes = np.array([[1, -1, 0], - [1, 1, 1], - [-1, -1, 2]]) - # aiming for the resulting burgers vector burgers = alat * np.array([1, -1, 0]) / 2. - unit_cell = FaceCenteredCubic(symbol, directions=axes.tolist(), - pbc=(False, False, True), - latticeconstant=alat) - - disloCenterX = 0.0 - # middle between two (111) planes - disloCenterY = unit_cell.cell[1][1] / 6.0 - - unit_cell_core_position = np.array([disloCenterX, - disloCenterY, 0]) - - parity = [0, 0] - - unit_cell = FaceCenteredCubic(symbol, directions=axes.tolist(), - pbc=(False, False, True), - latticeconstant=alat) - - glide_distance = alat * np.linalg.norm(axes[0]) / 4.0 - - n_planes = 6 - # Shockley partial burgers_left = alat * np.array([2., -1., -1.]) / 6. - left_shockley = FCCEdgeShockleyPartial(alat, C11, C12, C44) + left_shockley = FCCEdgeShockleyPartial(alat, C11, C12, C44, + symbol=symbol) left_shockley.set_burgers(burgers_left) # another Shockley partial # burgers_right = alat * np.array([1, -2, 1.]) / 6. - default value - right_shockley = FCCEdgeShockleyPartial(alat, C11, C12, C44) - self_consistent = True - super().__init__(left_shockley, right_shockley, - unit_cell, alat, C11, C12, C44, - axes, burgers, unit_cell_core_position, parity, - glide_distance, n_planes=n_planes, - self_consistent=self_consistent) + right_shockley = FCCEdgeShockleyPartial(alat, C11, C12, C44, + symbol=symbol) + + super().__init__(left_shockley, right_shockley, burgers) class FixedLineAtoms: From f14e99d5c72550d880bfb1f19ae1a203f3169070 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Thu, 27 Apr 2023 18:42:39 +0200 Subject: [PATCH 39/65] BUG: alat divided by 2 for non bcc --- matscipy/dislocation.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index 6a7ab693..9f21691c 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -456,7 +456,7 @@ def get_elastic_constants(pot_path=None, default is "W" for tungsten """ - unit_cell = bulk(symbol) + unit_cell = bulk(symbol, cubic=True) if (pot_path is not None) and (calculator is None): # create lammps calculator with the potential @@ -474,7 +474,7 @@ def get_elastic_constants(pot_path=None, # -> to minimise wrt pos, cell opt = FIRE(sf) opt.run(fmax=1e-4) # max force in eV/A - alat = unit_cell.cell[0][1] - unit_cell.cell[0][0] + alat = unit_cell.cell.lengths()[0] # print("a0 relaxation %.4f --> %.4f" % (a0, a)) # e_coh = W.get_potential_energy() # print("Cohesive energy %.4f" % e_coh) From 1bbf4894776a93e9f8b3367bd430dcfac70933ba Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Thu, 27 Apr 2023 18:43:12 +0200 Subject: [PATCH 40/65] TST: change the tolerance for elastic constants --- tests/test_dislocation.py | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 4596bb49..32bb52ba 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -96,10 +96,10 @@ def test_core_position(self): def test_elastic_constants_EAM(self): """Test the get_elastic_constants() function using matscipy EAM calculator.""" - target_values = np.array([3.14339177996466, # alat - 523.0266819809012, # C11 - 202.1786296941397, # C12 - 160.88179872237012]) # C44 for eam4 + target_values = np.array([3.1433, # alat + 523.03, # C11 + 202.18, # C12 + 160.88]) # C44 for eam4 pot_name = "w_eam4.fs" pot_path = os.path.join(test_dir, pot_name) @@ -107,7 +107,7 @@ def test_elastic_constants_EAM(self): obtained_values = sd.get_elastic_constants(calculator=calc_EAM, delta=1.0e-3) - self.assertArrayAlmostEqual(obtained_values, target_values, tol=1e-4) + self.assertArrayAlmostEqual(obtained_values, target_values, tol=1e-2) # This function tests the lammpslib and LAMMPS installation # skipped during automated testing @@ -121,10 +121,10 @@ def test_elastic_constants_lammpslib(self): """ print("WARNING: In case lammps crashes no error message is printed: ", "check 'lammps.log' file in test folder") - target_values = np.array([3.14339177996466, # alat - 523.0266819809012, # C11 - 202.1786296941397, # C12 - 160.88179872237012]) # C44 for eam4 + target_values = np.array([3.1434, # alat + 523.03, # C11 + 202.18, # C12 + 160.882]) # C44 for eam4 pot_name = "w_eam4.fs" pot_path = os.path.join(test_dir, pot_name) @@ -138,7 +138,7 @@ def test_elastic_constants_lammpslib(self): os.remove("lammps.log") - self.assertArrayAlmostEqual(obtained_values, target_values, tol=1e-4) + self.assertArrayAlmostEqual(obtained_values, target_values, tol=1e-2) # This function tests the lammpslib and LAMMPS installation # skipped during automated testing From 8dabc1aab787f1bcf685966e20ef4c917961c54d Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Fri, 28 Apr 2023 13:25:15 +0200 Subject: [PATCH 41/65] added docstring and updated copyright dates --- matscipy/dislocation.py | 24 ++++++++++++++++-------- 1 file changed, 16 insertions(+), 8 deletions(-) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index 9f21691c..dafcf9cd 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -1,6 +1,6 @@ # # Copyright 2019, 2021 Lars Pastewka (U. Freiburg) -# 2018-2021 Petr Grigorev (Warwick U.) +# 2018-2023 Petr Grigorev (Warwick U.) # 2020 James Kermode (Warwick U.) # 2019 Arnaud Allera (U. Lyon 1) # 2019 Wolfram G. Nöhring (U. Freiburg) @@ -2685,14 +2685,22 @@ def __init__(self, alat, C11, C12, C44, symbol='C'): class CubicCrystalDissociatedDislocation(CubicCrystalDislocation): - """ - This class represents a dissociated dislocation in a cubic crystal - with b = b_left + b_right. - 'left_dislocation' and 'right_dislocations' are expected - to be instances of classes derived from CubicCrystalDislocation class. - """ def __init__(self, left_dislocation, right_dislocation, burgers): - + """This class represents a dissociated dislocation in a cubic crystal + with burgers vercor b = b_left + b_right. + + Args: + left_dislocation (CubicCrystalDislocation): dislocation with b_left + right_dislocation (CubicCrystalDislocation): dislocation with b_right + burgers (ndarray of 3 floats): resulting burgers vector + + Raises: + ValueError: If resulting burgers vector + burgers is not a sum of burgers vectors of + left and right dislocations. + ValueError: If one of the properties of + left and righ dislocations are not the same. + """ try: np.testing.assert_almost_equal(left_dislocation.burgers + right_dislocation.burgers, From 8263244afd746d7546de19d87e634b4bcf4cf422 Mon Sep 17 00:00:00 2001 From: Petr Grigorev Date: Fri, 28 Apr 2023 19:19:52 +0200 Subject: [PATCH 42/65] changed `\` to brackets for line continuation --- matscipy/dislocation.py | 47 +++++++++++++++++++-------------------- tests/test_dislocation.py | 36 +++++++++++++++--------------- 2 files changed, 41 insertions(+), 42 deletions(-) diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index dafcf9cd..67b00e5f 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -25,8 +25,8 @@ from scipy.optimize import minimize -from ase.lattice.cubic import BodyCenteredCubic, FaceCenteredCubic, Diamond, \ - SimpleCubicFactory +from ase.lattice.cubic import (BodyCenteredCubic, FaceCenteredCubic, + Diamond, SimpleCubicFactory) from ase.constraints import FixAtoms, StrainFilter from ase.optimize import FIRE from ase.build import bulk @@ -289,8 +289,7 @@ def make_edge_cyl(alat, C11, C12, C44, x, y, z = bulk.positions.T # move lower left segment - bulk.positions[(y < 0.0) & (x < X_midplane_shift)] -= \ - [alat * np.sqrt(3.0) / 2.0, 0.0, 0.0] + bulk.positions[(y < 0.0) & (x < X_midplane_shift)] -= [alat * np.sqrt(3.0) / 2.0, 0.0, 0.0] # make the dislocation extra half plane center bulk.positions += [(1.0/3.0)*alat*np.sqrt(3.0)/2.0, 0.0, 0.0] @@ -635,11 +634,11 @@ def make_screw_cyl_kink(alat, C11, C12, C44, cylinder_r=40, b = np.sqrt(3.0) * alat / 2.0 cent_x = np.sqrt(6.0) * alat / 3.0 - disloc_ini, \ - disloc_fin, \ - bulk_ini = make_barrier_configurations((alat, C11, C12, C44), - cylinder_r=cylinder_r, - **kwargs) + (disloc_ini, + disloc_fin, + bulk_ini) = make_barrier_configurations((alat, C11, C12, C44), + cylinder_r=cylinder_r, + **kwargs) if kind == "double": @@ -1739,17 +1738,17 @@ def make_screw_quadrupole_kink(alat, kind="double", b = np.sqrt(3.0) * alat / 2.0 cent_x = np.sqrt(6.0) * alat / 3.0 - ini_disloc_quadrupole, \ - W_bulk, _, _ = make_screw_quadrupole(alat, n1u=n1u, - left_shift=0.0, - right_shift=0.0, - symbol=symbol) + (ini_disloc_quadrupole, + W_bulk, _, _) = make_screw_quadrupole(alat, n1u=n1u, + left_shift=0.0, + right_shift=0.0, + symbol=symbol) - fin_disloc_quadrupole, \ - W_bulk, _, _ = make_screw_quadrupole(alat, n1u=n1u, - left_shift=1.0, - right_shift=1.0, - symbol=symbol) + (fin_disloc_quadrupole, + W_bulk, _, _) = make_screw_quadrupole(alat, n1u=n1u, + left_shift=1.0, + right_shift=1.0, + symbol=symbol) reference_straight_disloc = ini_disloc_quadrupole * [1, 1, kink_length] large_bulk = W_bulk * [1, 1, kink_length] @@ -1920,8 +1919,8 @@ def make_edge_cyl_001_100(a0, C11, C12, C44, print('disloc SCF', i, '|d1-d2|_inf =', res) i += 1 if i > 10: - raise RuntimeError('Self-consistency did \ - not converge in 10 cycles') + raise RuntimeError('Self-consistency did ' + + 'not converge in 10 cycles') disp = disp2 x, y, z = disloc.positions.T @@ -2883,9 +2882,9 @@ def __init__(self, alat, C11, C12, C44, symbol='Fe'): axis=1)) # centroid coordinates are simply # mean of x y coordinates of the trianlge - disloCenterX, \ - disloCenterY, \ - _ = unit_cell.positions[sorted_indices[:3]].mean(axis=0) + (disloCenterX, + disloCenterY, + _) = unit_cell.positions[sorted_indices[:3]].mean(axis=0) unit_cell_core_position = np.array([disloCenterX, disloCenterY, 0]) diff --git a/tests/test_dislocation.py b/tests/test_dislocation.py index 32bb52ba..38e80823 100644 --- a/tests/test_dislocation.py +++ b/tests/test_dislocation.py @@ -334,14 +334,14 @@ def test_make_screw_cyl_kink(self): cylinder_r = 40 kink_length = 26 - kink, \ - large_disloc, _ = sd.make_screw_cyl_kink(alat, - C11, - C12, - C44, - kink_length=kink_length, - cylinder_r=cylinder_r, - kind="double") + (kink, + large_disloc, _) = sd.make_screw_cyl_kink(alat, + C11, + C12, + C44, + kink_length=kink_length, + cylinder_r=cylinder_r, + kind="double") # check the total number of atoms as compared to make_screw_cyl() disloc, _, _ = sd.make_screw_cyl(alat, C11, C12, C12, @@ -387,22 +387,22 @@ def test_slice_long_dislo(self): # check that the size of slices are the same as single b configuration self.assertArrayAlmostEqual(len(quadrupole_base), len(sliced_kink[0][0])) - right_kink, _, \ - kink_bulk = sd.make_screw_quadrupole_kink(alat=alat, - n1u=n1u, - kind="right", - kink_length=kink_length) + (right_kink, _, + kink_bulk) = sd.make_screw_quadrupole_kink(alat=alat, + n1u=n1u, + kind="right", + kink_length=kink_length) sliced_right_kink, _ = sd.slice_long_dislo(right_kink, kink_bulk, b) # check the number of sliced configurations is equal # to length of kink_length * 3 - 2 (for right kink) self.assertEqual(len(sliced_right_kink), kink_length * 3 - 2) - left_kink, _, \ - kink_bulk = sd.make_screw_quadrupole_kink(alat=alat, - n1u=n1u, - kind="left", - kink_length=kink_length) + (left_kink, _, + kink_bulk) = sd.make_screw_quadrupole_kink(alat=alat, + n1u=n1u, + kind="left", + kink_length=kink_length) sliced_left_kink, _ = sd.slice_long_dislo(left_kink, kink_bulk, b) # check the number of sliced configurations is equal From 13b4e6a72f530a7e143fa3d4d666fd00adadcf9c Mon Sep 17 00:00:00 2001 From: Kristof Bal Date: Sun, 21 May 2023 13:22:08 +0200 Subject: [PATCH 43/65] Make sure that l is rotated into the x direction. The current code does the opposite: align x with l. Suppose l=[1,0,1], then x will now be [1,0,-1] rather than the expected [1,0,1]. In lower symmetries (starting with monoclinic) these two directions are not equivalent. The correctness of this patch is contingent on ELATE doing the correct thing, because it was validated against ELATE. --- matscipy/elasticity.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/matscipy/elasticity.py b/matscipy/elasticity.py index ada2a2da..b9049b87 100644 --- a/matscipy/elasticity.py +++ b/matscipy/elasticity.py @@ -1096,8 +1096,8 @@ def elastic_moduli(C, l=np.array([1, 0, 0]), R=None, tol=1e-6): np.eye(3, dtype=float)) > tol): raise RuntimeError('Matrix *R* does not describe a rotation.') else: - u_a = np.array([1, 0, 0]) - u_b = l/norm(l) # Normalise directions + u_a = l/norm(l) # Normalise directions + u_b = np.array([1, 0, 0]) R = np.eye(3) if not np.allclose(l, u_a, rtol=tol, atol=tol): From 8c7317fa44bee7ed55a0fbcc85b264289b20d187 Mon Sep 17 00:00:00 2001 From: Kristof Bal Date: Sun, 21 May 2023 13:59:51 +0200 Subject: [PATCH 44/65] Missing change --- matscipy/elasticity.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/matscipy/elasticity.py b/matscipy/elasticity.py index b9049b87..d675739a 100644 --- a/matscipy/elasticity.py +++ b/matscipy/elasticity.py @@ -1100,7 +1100,7 @@ def elastic_moduli(C, l=np.array([1, 0, 0]), R=None, tol=1e-6): u_b = np.array([1, 0, 0]) R = np.eye(3) - if not np.allclose(l, u_a, rtol=tol, atol=tol): + if not np.allclose(l, u_b, rtol=tol, atol=tol): u_v = np.cross(u_a, u_b) u_v_mat = np.array([[ 0, -u_v[2], u_v[1]], [ u_v[2], 0, -u_v[0]], From 7819a22e05a061a5672a59c3de42a4cd55f5a778 Mon Sep 17 00:00:00 2001 From: Kristof Bal Date: Sun, 21 May 2023 21:07:02 +0200 Subject: [PATCH 45/65] Add unit test for rotation in monoclinic case --- tests/test_elastic_moduli.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/tests/test_elastic_moduli.py b/tests/test_elastic_moduli.py index 47444d89..37fc0b46 100644 --- a/tests/test_elastic_moduli.py +++ b/tests/test_elastic_moduli.py @@ -83,6 +83,24 @@ def test_rotation(): np.testing.assert_array_almost_equal(G, EM[i]['G'], decimal=9) +def test_monoclinic(): + C = np.array([ + [5,2,2,0,1,0], + [2,5,2,0,1,0], + [2,2,5,0,1,0], + [0,0,0,2,0,1], + [1,1,1,0,2,0], + [0,0,0,1,0,2] + ]) + l = [np.array([1, 0, 1]), np.array([1, 0, -1])] + EM = np.array([5.4545,3.1579]) + + for i, directions in enumerate(l): + directions = directions / np.linalg.norm(directions) + E, nu, Gm, B, K = elastic_moduli(C, l=directions) + np.testing.assert_almost_equal(E[0], EM[i], decimal=1) + + ### if __name__ == '__main__': From efd40ec1283dd582ab103e4e554e08c4e5c09e88 Mon Sep 17 00:00:00 2001 From: James Kermode Date: Mon, 22 May 2023 11:38:46 +0100 Subject: [PATCH 46/65] Update build-wheels.yml --- .github/workflows/build-wheels.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/build-wheels.yml b/.github/workflows/build-wheels.yml index 160bc421..59db9914 100644 --- a/.github/workflows/build-wheels.yml +++ b/.github/workflows/build-wheels.yml @@ -25,7 +25,7 @@ jobs: matrix: buildplat: - [ubuntu-20.04, manylinux, x86_64] - - [macos-10.15, macosx, x86_64] + - [macos-12, macosx, x86_64] - [windows-2019, win, AMD64] python: ["cp38", "cp39", "cp310", "cp311"] From 4d99fab8cee84b0a8b75573bfcde206588310b2b Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Fri, 2 Jun 2023 11:27:13 +0100 Subject: [PATCH 47/65] WIP: Added object to predict Cauchy-Born shifts in multi-lattices --- matscipy/cauchy_born.py | 343 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 343 insertions(+) create mode 100644 matscipy/cauchy_born.py diff --git a/matscipy/cauchy_born.py b/matscipy/cauchy_born.py new file mode 100644 index 00000000..dc710f46 --- /dev/null +++ b/matscipy/cauchy_born.py @@ -0,0 +1,343 @@ +import numpy as np +from ase.lattice.cubic import Diamond + +from ase.optimize import LBFGS + +from scipy.linalg import polar, sqrtm + +from itertools import permutations + +class CubicCauchyBorn: + def __init__(self,el,a0,calc,lattice=Diamond,term=2): + self.el = el + self.a0 = a0 + self.calc = calc + self.lattice = lattice + self.num_terms = term + + + def fit_taylor(self,de=1e-4): + calc = self.calc + def f_gl(E_vec,calc,unitcell): + #green lagrange version of function + #turn E into matrix + E = np.zeros([3,3]) + E[0,0] = E_vec[0] + E[1,1] = E_vec[1] + E[2,2] = E_vec[2] + E[2,1],E[1,2] = E_vec[3],E_vec[3] + E[2,0],E[0,2] = E_vec[4],E_vec[4] + E[0,1],E[1,0] = E_vec[5],E_vec[5] + # get U^2 + Usqr = 2*E + np.eye(3) + #square root matrix + U = sqrtm(Usqr,disp=True) + + #this is just the symmetric stretch tensor, exactly what we need. + x = U + + + initial_shift = np.zeros([3]) + relaxed_shift = np.zeros([3]) + + #build cell + unitcell_copy = unitcell.copy() + unitcell_copy.calc = self.calc + cell = unitcell_copy.get_cell() + cell_rescale = x[:,:]@cell + unitcell_copy.set_cell(cell_rescale,scale_atoms=True) + initial_shift[:] = unitcell_copy.get_positions()[1] - unitcell_copy.get_positions()[0] + + #relax cell + opt = LBFGS(unitcell_copy,logfile=None) + opt.run(fmax = 1e-10) + relaxed_shift[:] = unitcell_copy.get_positions()[1] - unitcell_copy.get_positions()[0] + + shift_diff = relaxed_shift-initial_shift + #print(shift_diff) + # THIS CAN BE SPED UP + # TECHNICALLY, EACH CALL OF THIS FUNCTION CAN BE USED + # TO COMPUTE 3 DERIVATIVES RATHER THAN JUST 1 + # IF YOU EXPLOIT THE SYMMETRY OF CUBIC SYSTEMS + # WOULD MAKE THINGS 3x FASTER, BUT WOULD REQUIRE + # *SOME* CODING + return shift_diff[0] #return 1 component + + + def find_grad(eps,i,*args): + #compute gradient of function by varying a single component of eps + eps_up = eps.copy() + eps_down = eps.copy() + eps_up[i]+=self.de + eps_down[i]-=self.de + return (f_gl(eps_up,*args) - f_gl(eps_down,*args))/(2*self.de) + + def find_second_deriv(eps,i,j,*args): + #find the second derivative of f + #by varying 2 components of eps + eps_up = eps.copy() + eps_down = eps.copy() + eps_up[j]+=self.de + eps_down[j]-=self.de + return (find_grad(eps_up,i,calc,unitcell)-find_grad(eps_down,i,calc,unitcell))/(2*self.de) + + + def find_third_deriv(eps,i,j,k,*args): + eps_up = eps.copy() + eps_down = eps.copy() + eps_up[k]+=self.de + eps_down[k]-=self.de + return (find_second_deriv(eps_up,i,j,calc,unitcell)-find_second_deriv(eps_down,i,j,calc,unitcell))/(2*self.de) + + def find_fourth_deriv(eps,i,j,k,l,*args): + eps_up = eps.copy() + eps_down = eps.copy() + eps_up[l]+=self.de + eps_down[l]-=self.de + return (find_third_deriv(eps_up,i,j,k,calc,unitcell)-find_third_deriv(eps_down,i,j,k,calc,unitcell))/(2*self.de) + + + self.de = de + unitcell = self.lattice(self.el, latticeconstant=self.a0, size=[1, 1, 1]) + unitcell.set_pbc([True,True,True]) + + #compute all the terms we need: + grad_f = np.zeros([6]) + hess_f = np.zeros([6,6]) + third_deriv_f = np.zeros([6,6,6]) + fourth_deriv_f = np.zeros([6,6,6,6]) + eps_vec = np.zeros([6]) + for i in range(6): + grad_f[i] = find_grad(eps_vec,i,calc,unitcell) + #finds the gradient of the gradient of f with e[i] with respect to each strain component e[j] + for j in range(6-i): + hess_f[i,j] = find_second_deriv(eps_vec,i,j,calc,unitcell) + #include relevant symmetries + hess_f[j,i] = hess_f[i,j] + for k in range(6-j): + third_deriv_f[i,j,k] = find_third_deriv(eps_vec,i,j,k,calc,unitcell) + third_deriv_f[i,k,j] = third_deriv_f[i,j,k] + third_deriv_f[j,i,k] = third_deriv_f[i,j,k] + third_deriv_f[j,k,i] = third_deriv_f[i,j,k] + third_deriv_f[k,i,j] = third_deriv_f[i,j,k] + third_deriv_f[k,j,i] = third_deriv_f[i,j,k] + for l in range(6-k): + fourth_deriv_f[i,j,k,l] = find_fourth_deriv(eps_vec,i,j,k,l,calc,unitcell) + a = [i,j,k,l] + perms = set(permutations(a)) + for p in perms: + (m,n,o,p) = p + fourth_deriv_f[m,n,o,p] = fourth_deriv_f[i,j,k,l] + + self.grad_f = grad_f + self.hess_f = hess_f + self.third_deriv_f = third_deriv_f + self.fourth_deriv_f = fourth_deriv_f + + def save_taylor(self): + try: + np.save('grad_f.npy',self.grad_f) + np.save('hess_f.npy',self.hess_f) + np.save('third_deriv_f.npy',self.third_deriv_f) + np.save('fourth_deriv_f.npy',self.fourth_deriv_f) + except AttributeError: + print('Need to fit a model with fit taylor before it can be saved!') + + def load_taylor(self): + try: + self.grad_f = np.load('grad_f.npy') + self.hess_f = np.load('hess_f.npy') + self.third_deriv_f = np.load('third_deriv_f.npy') + self.fourth_deriv_f = np.load('fourth_deriv_f.npy') + except FileNotFoundError: + print('No files found containing model parameters - make sure to call save_taylor() to save the model.') + + + + + + def predict_shifts(self,A,atoms,F_func=None,E_func=None,coordinates='cart3D',*args,**kwargs): + ''' + F_func - function to calculate the deformation field tensors at + a vector of x,y,z, r,theta,(z), or r, theta, phi based on what + is passed to coordinates. Note that F must return a vector of shape + [number of atoms, 2, 2] for 2D, and [number of atoms, 3, 3] for 3D, + and the returned matrix must be expressed in cartesian coordinates. Optional, but must be + given if E is not specified. + + E_func - function to directly calculate the get the strain tensors applied to each atom + in the case where this is easier than F. Strain tensors must be returned of the form + [number of atoms, 3, 3]. Optional, but must be given if F is not specified. + + A - a matrix which holds the axes of the lab frame described in + the lattice frame, of the form (x^T,y^T,z^T), where x,y and z are the + normalised lab frame axes defined with respect to the cubic lattice basis. + This acts as a rotation matrix. For example + if our lab frame axis were x, y, z, which were defined + by x = 1/sqrt(2)[110], y = 1/sqrt(2)[-110], z = [001] with respect to our crystal lattice + A would be: + [[1/sqrt(2) -1/sqrt(2) 0] + [1/sqrt(2) 1/sqrt(2) 0] + [0 0 1]] + + coordinates - the form of atomic coordinates that need to be passed + to the function F. Can be cart2D, cart3D, cylind2D, cylind3D, spherical. + + *args, **kwargs - anything to additionally be passed to F_func or E_func + ''' + natoms = len(atoms) + if F_func is not None: + if E_func is not None: + print('Need to only provide one of E or F, not both') + raise ValueError + + if coordinates=='cylind2D': + sx, sy, sz = atoms.cell.diagonal() + x, y = atoms.positions[:, 0], atoms.positions[:, 1] + cx, cy = sx/2, sy/2 + r = np.sqrt((x - cx)**2 + (y - cy)**2) + theta = np.arctan2((y-cy),(x-cx)) + F_2D = F_func(r,theta,*args,**kwargs) + #pad F into a 3x3 matrix + F_3D = (np.zeros([natoms,3,3])) + F_3D[:,0:2,0:2] = F_2D[:,:,:] + F_3D[:,2,2] = 1 + + elif coordinates=='cylind3D': + sx, sy, sz = atoms.cell.diagonal() + x, y, z = atoms.positions[:,0],atoms.positions[:,1],atoms.positions[:,2] + cx, cy, cz = sx/2, sy/2, sz/2 + r = np.sqrt((x - cx)**2 + (y - cy)**2) + theta = np.arctan2((y-cy),(x-cx)) + F_3D = F_func(r,theta,z,*args,**kwargs) + + elif coordinates=='spherical': + raise NotImplementedError + + elif coordinates=='cart2D': + x, y = atoms.positions[:, 0], atoms.positions[:, 1] + F_2D = F_func(x,y,*args,**kwargs) + F_3D = (np.zeros([natoms,3,3])) + F_3D[:,0:2,0:2] = F_2D[:,:,:] + F_3D[:,2,2] = 1 + + elif coordinates=='cart3D': + x, y, z = atoms.positions[:, 0], atoms.positions[:, 1], atoms.positions[:,2] + F_3D = F_func(x,y,z,*args,**kwargs) + + else: + print('Coordinate system should be cart, cylind2D, cylind3D, spherical') + raise NotImplementedError + + + #transform F from lab frame to lattice frame, + #find right handed stretch tensor U and rotation matrix + #R via polar decomposition, then use these to find + #green-lagrange strain tensors E. + + Fprime = np.zeros_like(F_3D) + R = np.zeros_like(F_3D) + U = np.zeros_like(F_3D) + E = np.zeros_like(F_3D) + for i in range(natoms): + Fprime[i,:,:] = A@F_3D[i,:,:]@np.transpose(A) + R[i,:,:],U[i,:,:] = polar(Fprime[i,:,:]) + E[i,:,:] = 0.5*(U[i,:,:]@(np.transpose(U[i,:,:])) - np.eye(3)) + + elif E_func is not None: + x, y, z = atoms.positions[:, 0], atoms.positions[:, 1], atoms.positions[:,2] + E_3D_lab = E_func(x,y,z,*args,**kwargs) + E = np.zeros_like(E_3D_lab) + R = np.zeros_like(E_3D_lab) + #for a specified strain, R is just I for all atoms + for i in range(natoms): + E[i,:,:] = A@E_3D_lab[i,:,:]@np.transpose(A) + R[i,:,:] = np.eye(3) + + + + else: + print('Error, please provide one of E or F') + raise ValueError + + #get the cauchy born shifts unrotated + shifts_no_rr = self.evaluate_shift_model(E) + + shifts = np.zeros_like(shifts_no_rr) + + #rotate the cauchy shifts both by the rotation induced by F + #and to get them back into the lab frame + for i in range(natoms): + shifts[i,:] = np.transpose(A)@R[i,:,:]@shifts_no_rr[i,:] + + + #FUDGE, FIX THIS + #shifts[:,1] = -shifts[:,1] #invert the y component ??? WHY + + + return shifts + + def evaluate_shift_model(self,E): + #takes E in the form of a list of matrices [natoms, :, :] + + #define function for evaluating model + def eval_tay_model(self,eps): + grad_f = self.grad_f + hess_f = self.hess_f + third_deriv_f = self.third_deriv_f + fourth_deriv_f = self.fourth_deriv_f + #takes E as a 2D array of voigt vectors, with number of rows=number atoms + # Note that the permutation is computed from observing how the matrix components permute + # when transforming the strain matrix by the 120 degree rotation matrices about [111], + # such that the axis are permuted in the order + # 1 ---> 2 ---> 3 + def permutation(strain_vec,perm_shift): + strain_vec_perm = np.zeros_like(strain_vec) + for i in range(3): + perm_num = (i-perm_shift)%3 + strain_vec_perm[:,perm_num] = strain_vec[:,i] + strain_vec_perm[:,perm_num+3] = strain_vec[:,i+3] + return strain_vec_perm + + def eval_eps(eps_vec,grad_f,hess_f,third_deriv_f): + term_1 = grad_f@eps_vec + term_2 = (1/2)*(np.transpose(eps_vec)@hess_f@eps_vec) + term_3 = (1/6)*(np.einsum('ijk,i,j,k',third_deriv_f,eps_vec,eps_vec,eps_vec)) + term_4 = (1/24)*(np.einsum('ijkl,i,j,k,l',fourth_deriv_f,eps_vec,eps_vec,eps_vec,eps_vec)) + + if self.num_terms == 1: + return term_1 + elif self.num_terms == 2: + return term_1 + term_2 + elif self.num_terms == 3: + return term_1 + term_2 + term_3 + elif self.num_terms == 4: + return term_1 + term_2 + term_3 + term_4 + else: + print('Error, can only return 1, 2, 3 or 4 terms') + raise ValueError + + epsx = eps + epsy = permutation(eps,1) + epsz = permutation(eps,2) + predictions = np.zeros([np.shape(eps)[0],3]) + for i in range(np.shape(eps)[0]): + predictions[i,0] = eval_eps(epsx[i,:],grad_f,hess_f,third_deriv_f) + predictions[i,1] = eval_eps(epsy[i,:],grad_f,hess_f,third_deriv_f) + predictions[i,2] = eval_eps(epsz[i,:],grad_f,hess_f,third_deriv_f) + + return predictions + + + #turn E into voigt vector + E_voigt = np.zeros([np.shape(E)[0],6]) + E_voigt[:,0] = E[:,0,0] + E_voigt[:,1] = E[:,1,1] + E_voigt[:,2] = E[:,2,2] + E_voigt[:,3] = E[:,1,2] + E_voigt[:,4] = E[:,0,2] + E_voigt[:,5] = E[:,0,1] + + + #return the shift vectors + return eval_tay_model(self,E_voigt) \ No newline at end of file From b4f292ab2f583621fa1fd30129359002f44e3dec Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Fri, 2 Jun 2023 11:52:42 +0100 Subject: [PATCH 48/65] WIP: Added surface masking Included options to extend region I or remove the surface from region II/III --- matscipy/fracture_mechanics/clusters.py | 39 +++++++++++++++++++++---- 1 file changed, 34 insertions(+), 5 deletions(-) diff --git a/matscipy/fracture_mechanics/clusters.py b/matscipy/fracture_mechanics/clusters.py index a603758d..ef547c29 100644 --- a/matscipy/fracture_mechanics/clusters.py +++ b/matscipy/fracture_mechanics/clusters.py @@ -59,7 +59,7 @@ def set_groups(a, n, skin_x, skin_y, central_x=-1./2, central_y=-1./2, a.set_array('groups', g) -def set_regions(cryst, r_I, cutoff, r_III): +def set_regions(cryst, r_I, cutoff, r_III, extended_far_field=False,extended_region_I=False,exclude_surface=False): sx, sy, sz = cryst.cell.diagonal() x, y = cryst.positions[:, 0], cryst.positions[:, 1] cx, cy = sx/2, sy/2 @@ -67,10 +67,12 @@ def set_regions(cryst, r_I, cutoff, r_III): # Regions I and III defined by radial distance from center regionI = r < r_I - regionIII = (r >= r_I) & (r < r_III) + regionII = (r >= r_I) & (r < (r_I + cutoff)) + regionIII = (r >= r_I+cutoff) & (r < r_III) + #regionIII = (r >= r_I) & (r < r_III) regionIV = (r >= r_III) & (r < (r_III + cutoff)) - regionII = np.zeros(len(cryst), bool) + """ regionII = np.zeros(len(cryst), bool) i, j = neighbour_list('ij', cryst, cutoff) for idx in regionI.nonzero()[0]: neighbs = j[i == idx] @@ -79,8 +81,35 @@ def set_regions(cryst, r_I, cutoff, r_III): # print(f'adding {mask.sum()} neigbours of atom {idx} to regionII') mask[regionI] = False # exclude those in region I already regionII[mask] = True # add to region I - regionIII[mask] = False # remove from region III - + regionIII[mask] = False # remove from region III""" + + if exclude_surface or extended_region_I: + #build a mask of the material surface based on the following criteria: + # - the atoms x coordinate should lie between rI and + # rI + 2*cutoff (if non extended) and rIII + cutoff if extended. + # - the atoms y coordinate should lie between +- cutoff + if extended_far_field: + x_criteria = ((x-cx)<-(r_I-cutoff))&\ + (((x-cx)>-((r_III)+(cutoff)))) + else: + x_criteria = ((x-cx)<-((r_I-cutoff)))&\ + (((x-cx)>-((r_I)+((2*cutoff))))) + y_criteria = ((y-cy)>-(cutoff))&\ + ((y-cy)<(cutoff)) + surface_mask = np.logical_and(x_criteria,y_criteria) + if extended_region_I: + #re-do all the region logic so they are correct + #(and followed by an xor to exclude new region I atoms.) + regionI = regionI|surface_mask + regionII = regionII^np.logical_and(regionII,surface_mask) + regionIII = regionIII^np.logical_and(regionIII,surface_mask) + regionIV = regionIV^np.logical_and(regionIV,surface_mask) + + elif exclude_surface: + regionII = regionII^np.logical_and(regionII,surface_mask) + regionIII = regionIII^np.logical_and(regionIII,surface_mask) + regionIV = regionIV|surface_mask #add the surface mask to region IV + cryst.new_array('region', np.zeros(len(cryst), dtype=int)) region = cryst.arrays['region'] region[regionI] = 1 From b8232cb03f25030db23192f68bdda5e39bdd134a Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Fri, 2 Jun 2023 13:13:29 +0100 Subject: [PATCH 49/65] WIP: Added functions to set sublattices and apply shift --- matscipy/cauchy_born.py | 49 ++++++++++++++++++++++++++++++++++++++++- 1 file changed, 48 insertions(+), 1 deletion(-) diff --git a/matscipy/cauchy_born.py b/matscipy/cauchy_born.py index dc710f46..9222202c 100644 --- a/matscipy/cauchy_born.py +++ b/matscipy/cauchy_born.py @@ -14,6 +14,49 @@ def __init__(self,el,a0,calc,lattice=Diamond,term=2): self.calc = calc self.lattice = lattice self.num_terms = term + + def set_sublattices(self,atoms,A): + #currently, the idea for this is to apply a small strain to atoms + #measure the force difference, and set all the forces which are positive to sublattice + #1, and all those which are negative to sublattice 2. + U_voigt = np.array([1.001, 1.003, 1.002, 0.006, 0.002, 0.004]) + U = np.zeros([3,3]) + U[0,0] = U_voigt[0] + U[1,1] = U_voigt[1] + U[2,2] = U_voigt[2] + U[1,2],U[2,1] = U_voigt[3],U_voigt[3] + U[0,2],U[2,0] = U_voigt[4],U_voigt[4] + U[0,1],U[1,0] = U_voigt[5],U_voigt[5] + atoms_copy = atoms.copy() + + atoms_copy.set_calculator(self.calc) + f_before = atoms_copy.get_forces() + cell = atoms_copy.get_cell() + scaled_cell = U@cell + atoms_copy.set_cell(scaled_cell,scale_atoms=True) + f_after = atoms_copy.get_forces() + + force_diff = f_after-f_before + + #transform force_diff to lattice frame + force_diff_lattice = np.zeros_like(force_diff) + for i in range(len(atoms)): + force_diff_lattice[i,:] = A@force_diff[i,:] + + lattice1mask = force_diff_lattice[:,0]>0 + lattice2mask = force_diff_lattice[:,0]<0 + if all(element == lattice1mask[0] for element in lattice1mask): #if they're all false or true, try the y component + lattice1mask = force_diff_lattice[:,1]>0 + lattice2mask = force_diff_lattice[:,1]<0 + if all(element == lattice1mask[0] for element in lattice1mask): #if they're all false, try the z component + lattice1mask = force_diff_lattice[:,2]>0 + lattice2mask = force_diff_lattice[:,2]<0 + + self.lattice1mask = lattice1mask + self.lattice2mask = lattice2mask + + + def fit_taylor(self,de=1e-4): @@ -340,4 +383,8 @@ def eval_eps(eps_vec,grad_f,hess_f,third_deriv_f): #return the shift vectors - return eval_tay_model(self,E_voigt) \ No newline at end of file + return eval_tay_model(self,E_voigt) + + def apply_shifts(self,atoms,shifts): + atoms.positions[self.lattice1mask] += -0.5*shifts[self.lattice1mask] + atoms.positions[self.lattice2mask] += 0.5*shifts[self.lattice2mask] \ No newline at end of file From 8526a2d5b263dc81db0d0df213f742146bb8ebd5 Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Fri, 2 Jun 2023 13:36:05 +0100 Subject: [PATCH 50/65] WIP: Removed options for 3rd and 4th derivatives in shift corrector --- matscipy/cauchy_born.py | 68 ++++++----------------------------------- 1 file changed, 9 insertions(+), 59 deletions(-) diff --git a/matscipy/cauchy_born.py b/matscipy/cauchy_born.py index 9222202c..6cfe8528 100644 --- a/matscipy/cauchy_born.py +++ b/matscipy/cauchy_born.py @@ -8,12 +8,11 @@ from itertools import permutations class CubicCauchyBorn: - def __init__(self,el,a0,calc,lattice=Diamond,term=2): + def __init__(self,el,a0,calc,lattice=Diamond): self.el = el self.a0 = a0 self.calc = calc self.lattice = lattice - self.num_terms = term def set_sublattices(self,atoms,A): #currently, the idea for this is to apply a small strain to atoms @@ -125,21 +124,6 @@ def find_second_deriv(eps,i,j,*args): return (find_grad(eps_up,i,calc,unitcell)-find_grad(eps_down,i,calc,unitcell))/(2*self.de) - def find_third_deriv(eps,i,j,k,*args): - eps_up = eps.copy() - eps_down = eps.copy() - eps_up[k]+=self.de - eps_down[k]-=self.de - return (find_second_deriv(eps_up,i,j,calc,unitcell)-find_second_deriv(eps_down,i,j,calc,unitcell))/(2*self.de) - - def find_fourth_deriv(eps,i,j,k,l,*args): - eps_up = eps.copy() - eps_down = eps.copy() - eps_up[l]+=self.de - eps_down[l]-=self.de - return (find_third_deriv(eps_up,i,j,k,calc,unitcell)-find_third_deriv(eps_down,i,j,k,calc,unitcell))/(2*self.de) - - self.de = de unitcell = self.lattice(self.el, latticeconstant=self.a0, size=[1, 1, 1]) unitcell.set_pbc([True,True,True]) @@ -147,8 +131,6 @@ def find_fourth_deriv(eps,i,j,k,l,*args): #compute all the terms we need: grad_f = np.zeros([6]) hess_f = np.zeros([6,6]) - third_deriv_f = np.zeros([6,6,6]) - fourth_deriv_f = np.zeros([6,6,6,6]) eps_vec = np.zeros([6]) for i in range(6): grad_f[i] = find_grad(eps_vec,i,calc,unitcell) @@ -157,32 +139,15 @@ def find_fourth_deriv(eps,i,j,k,l,*args): hess_f[i,j] = find_second_deriv(eps_vec,i,j,calc,unitcell) #include relevant symmetries hess_f[j,i] = hess_f[i,j] - for k in range(6-j): - third_deriv_f[i,j,k] = find_third_deriv(eps_vec,i,j,k,calc,unitcell) - third_deriv_f[i,k,j] = third_deriv_f[i,j,k] - third_deriv_f[j,i,k] = third_deriv_f[i,j,k] - third_deriv_f[j,k,i] = third_deriv_f[i,j,k] - third_deriv_f[k,i,j] = third_deriv_f[i,j,k] - third_deriv_f[k,j,i] = third_deriv_f[i,j,k] - for l in range(6-k): - fourth_deriv_f[i,j,k,l] = find_fourth_deriv(eps_vec,i,j,k,l,calc,unitcell) - a = [i,j,k,l] - perms = set(permutations(a)) - for p in perms: - (m,n,o,p) = p - fourth_deriv_f[m,n,o,p] = fourth_deriv_f[i,j,k,l] self.grad_f = grad_f self.hess_f = hess_f - self.third_deriv_f = third_deriv_f - self.fourth_deriv_f = fourth_deriv_f + def save_taylor(self): try: np.save('grad_f.npy',self.grad_f) np.save('hess_f.npy',self.hess_f) - np.save('third_deriv_f.npy',self.third_deriv_f) - np.save('fourth_deriv_f.npy',self.fourth_deriv_f) except AttributeError: print('Need to fit a model with fit taylor before it can be saved!') @@ -190,8 +155,6 @@ def load_taylor(self): try: self.grad_f = np.load('grad_f.npy') self.hess_f = np.load('hess_f.npy') - self.third_deriv_f = np.load('third_deriv_f.npy') - self.fourth_deriv_f = np.load('fourth_deriv_f.npy') except FileNotFoundError: print('No files found containing model parameters - make sure to call save_taylor() to save the model.') @@ -327,8 +290,6 @@ def evaluate_shift_model(self,E): def eval_tay_model(self,eps): grad_f = self.grad_f hess_f = self.hess_f - third_deriv_f = self.third_deriv_f - fourth_deriv_f = self.fourth_deriv_f #takes E as a 2D array of voigt vectors, with number of rows=number atoms # Note that the permutation is computed from observing how the matrix components permute # when transforming the strain matrix by the 120 degree rotation matrices about [111], @@ -342,32 +303,21 @@ def permutation(strain_vec,perm_shift): strain_vec_perm[:,perm_num+3] = strain_vec[:,i+3] return strain_vec_perm - def eval_eps(eps_vec,grad_f,hess_f,third_deriv_f): + def eval_eps(eps_vec,grad_f,hess_f): term_1 = grad_f@eps_vec term_2 = (1/2)*(np.transpose(eps_vec)@hess_f@eps_vec) - term_3 = (1/6)*(np.einsum('ijk,i,j,k',third_deriv_f,eps_vec,eps_vec,eps_vec)) - term_4 = (1/24)*(np.einsum('ijkl,i,j,k,l',fourth_deriv_f,eps_vec,eps_vec,eps_vec,eps_vec)) - - if self.num_terms == 1: - return term_1 - elif self.num_terms == 2: - return term_1 + term_2 - elif self.num_terms == 3: - return term_1 + term_2 + term_3 - elif self.num_terms == 4: - return term_1 + term_2 + term_3 + term_4 - else: - print('Error, can only return 1, 2, 3 or 4 terms') - raise ValueError + + return term_1 + term_2 + epsx = eps epsy = permutation(eps,1) epsz = permutation(eps,2) predictions = np.zeros([np.shape(eps)[0],3]) for i in range(np.shape(eps)[0]): - predictions[i,0] = eval_eps(epsx[i,:],grad_f,hess_f,third_deriv_f) - predictions[i,1] = eval_eps(epsy[i,:],grad_f,hess_f,third_deriv_f) - predictions[i,2] = eval_eps(epsz[i,:],grad_f,hess_f,third_deriv_f) + predictions[i,0] = eval_eps(epsx[i,:],grad_f,hess_f) + predictions[i,1] = eval_eps(epsy[i,:],grad_f,hess_f) + predictions[i,2] = eval_eps(epsz[i,:],grad_f,hess_f) return predictions From 0258a1282e38f6bc27317872c3e18084f6765b73 Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Fri, 2 Jun 2023 13:52:59 +0100 Subject: [PATCH 51/65] WIP: Added functions for surface relaxation and counting --- matscipy/fracture_mechanics/crack.py | 106 +++++++++++++++++++++++++++ 1 file changed, 106 insertions(+) diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index 05d3b6e1..51923f3b 100644 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -252,6 +252,13 @@ def converged(F, X): ### +#wrapper to count function calls for writing +def counted(f): + def wrapped(*args): + wrapped.calls += 1 + return f(*args,str(wrapped.calls)) + wrapped.calls = 0 + return wrapped class RectilinearAnisotropicCrack: """ @@ -603,6 +610,11 @@ def __init__(self, crack_surface, crack_front, C11=None, C12=None, S6[0, 5], S6[1, 5], S6[2, 5], S6[5, 5]) + self.third_dir = third_dir + self.crack_surface = crack_surface + self.crack_front = crack_front + self.RotationMatrix = A + def k1g(self, surface_energy): """ @@ -953,6 +965,9 @@ def __init__(self, crk, cryst, calc, k, alpha=0.0, vacuum=6.0, self.u = np.zeros((self.N1, 3)) self.alpha = alpha self.k = k + self.rI = rI + self.rIII = rIII + self.cutoff = cutoff # check atoms are sorted by distance from centre so we can use N1,N2,N3 tip_x = cryst.cell.diagonal()[0] / 2.0 @@ -1034,6 +1049,97 @@ def u_cle(self, alpha=None): u = np.c_[ux, uy, np.zeros_like(ux)] # convert to 3D field return u + + #-----------------delete this part from main branch------------------- + + def relax_crack_surface(self): + """Relaxes the free surface of the crack in regions II-IV. This is crucial + as the unrelaxed surface leads to huge f_{alpha} components which leads to a + strong finite size effect. """ + self.atoms.set_pbc([False, False, True]) + self.atoms.calc = self.calc + + self.atoms.info['k'] = self.k + self.atoms.info['alpha'] = self.alpha + + # x = x_cryst + K * u_cle + u + self.atoms.positions[:, :] = self.cryst.positions + #self.u_cle()[:,1].tofile('uCLEsolution.csv',sep=',') + u_cle_solution = self.k * self.u_cle() + self.atoms.positions[:, :] += u_cle_solution + self.atoms.positions[self.regionI, :] += self.u + + # add vacuum + self.atoms.cell = self.cryst.cell + self.atoms.cell[0, 0] += self.vacuum + self.atoms.cell[1, 1] += self.vacuum + + #clone atoms for relaxing + atoms = self.atoms.copy() + i = neighbour_list('i', atoms, 12.0) #large cutoff to get the first 2 layers + coord = np.bincount(i) + np.savetxt('coords.txt',coord) + #build a mask for relaxing based on the following criteria: + # - the coordination of the atoms must be lower than 0.8*the max coordination + # - the atoms x coordinate should lie between rI - cutoff and + # rI + 2*cutoff (if non extended) and rIII + cutoff if extended. + # - the atoms y coordinate should lie between 3x the positive and negative + # maximum y Ucle displacement + coordination_criteria = (coord<(0.8*np.max(coord))) + #get the coords of the centre of the cell. + mid_cell_x = self.cryst.cell.diagonal()[0] / 2.0 + mid_cell_y = self.cryst.cell.diagonal()[1] / 2.0 + if self.extended_far_field: + x_criteria = ((atoms.positions[:,0]-mid_cell_x)<-((self.rI)-(self.cutoff)))&\ + (((atoms.positions[:,0]-mid_cell_x)>-((self.rIII)+(self.cutoff)))) + else: + x_criteria = ((atoms.positions[:,0]-mid_cell_x)<-((self.rI)-(self.cutoff)))&\ + (((atoms.positions[:,0]-mid_cell_x)>-((self.rI)+((2*self.cutoff))))) + y_criteria = ((atoms.positions[:,1]-mid_cell_y)<(3)*np.max(u_cle_solution[:,1]))&\ + ((atoms.positions[:,1]-mid_cell_y)>(-(3)*np.max(u_cle_solution[:,1]))) + + + relax_mask = np.logical_and(np.logical_and(x_criteria,y_criteria),coordination_criteria) + + #--------output for testing------------ + atoms.new_array('relax_region', np.zeros(len(atoms), dtype=int)) + atoms.new_array('coord_criteria', np.zeros(len(atoms), dtype=int)) + atoms.new_array('x_criteria', np.zeros(len(atoms), dtype=int)) + atoms.new_array('y_criteria', np.zeros(len(atoms), dtype=int)) + relax_region = atoms.arrays['relax_region'] + coord_criteria_arr = atoms.arrays['coord_criteria'] + x_criteria_arr = atoms.arrays['x_criteria'] + y_criteria_arr = atoms.arrays['y_criteria'] + relax_region[relax_mask] = 1 + coord_criteria_arr[coordination_criteria] = 1 + x_criteria_arr[x_criteria] = 1 + y_criteria_arr[y_criteria] = 1 + print('number of atoms to relax =', len(relax_region[relax_mask])) + ase.io.write('relaxed_atom_mask.xyz',atoms) + #----------------------------------------- + + print('Relaxing', len(relax_region[relax_mask]),'surface atoms.') + #perform relaxation + atoms.calc = self.calc + atoms.set_constraint(FixAtoms(mask=~relax_mask)) + opt = PreconLBFGS(atoms) + opt.run(fmax=1e-3,steps=25) + + #subtract u_cle and u from the solution + atoms.positions -= u_cle_solution + atoms.positions[self.regionI, :] -= self.u + + #set the cryst.atom.positions to the solution + self.cryst.positions = atoms.positions + + #update the positions of the atoms + self.update_atoms() + + #write to file for testing + self.write_atoms_to_file() + +#------------------------------------------------------------------------ + def fit_cle(self, r_fit=20.0, variable_alpha=True, variable_k=True, x0=None, grid=None): def residuals(x, mask): From 1e9cb5ad510440ea2924aa527bf30afbc1ff3417 Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Fri, 2 Jun 2023 13:55:29 +0100 Subject: [PATCH 52/65] WIP: Updated set_atoms to work with an extended region I --- matscipy/fracture_mechanics/crack.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index 51923f3b..9d414dbb 100644 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -1211,10 +1211,10 @@ def set_atoms(self, atoms): self.update_atoms() # now we have same u_cle in atoms and self.atoms min_len = min(N1_in, self.N1) # FIXME this assumes stable sort order for atoms and self.atoms - u = atoms.positions[:min_len] - self.atoms.positions[:min_len] + u = atoms.positions - self.atoms.positions shift = np.diag(self.atoms.cell)/2 - np.diag(atoms.cell)/2 u += shift - self.u[:min_len] = u + self.u = u[self.regionI] self.update_atoms() def get_crack_tip_force(self, forces=None, mask=None): From ad24b9c4d6ee48804e30bdd36bc9fce72934fbff Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Fri, 2 Jun 2023 13:57:40 +0100 Subject: [PATCH 53/65] Added option to output all contributions to f-alpha per atom --- matscipy/fracture_mechanics/crack.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index 9d414dbb..fb42b501 100644 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -1217,7 +1217,7 @@ def set_atoms(self, atoms): self.u = u[self.regionI] self.update_atoms() - def get_crack_tip_force(self, forces=None, mask=None): + def get_crack_tip_force(self, forces=None, mask=None, full_array_output=False): # V_alpha = -\nabla_1 U_CLE(alpha) tip_x = self.cryst.cell.diagonal()[0] / 2.0 + self.alpha tip_y = self.cryst.cell.diagonal()[1] / 2.0 @@ -1251,6 +1251,10 @@ def get_crack_tip_force(self, forces=None, mask=None): mask = self.regionII if self.extended_far_field: mask = self.regionII | self.regionIII + if full_array_output is True: + reduced_forces = forces[mask,:] + reduced_V = V[mask,:] + return np.tensordot(forces[mask, :], V[mask, :]), np.array([np.dot(reduced_forces[i, :], reduced_V[i, :]) for i in range(np.shape(reduced_forces)[0])]) return np.tensordot(forces[mask, :], V[mask, :]) def get_xdot(self, x1, x2, ds=None): From cbba09a1b0b4e0afb6e99ea9f57cc00f30d529f6 Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Fri, 2 Jun 2023 14:04:40 +0100 Subject: [PATCH 54/65] WIP: Added functions for plotting and saving as well as relevant library imports --- matscipy/fracture_mechanics/crack.py | 114 +++++++++++++++++++++++++++ 1 file changed, 114 insertions(+) diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index fb42b501..e36a0a77 100644 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -47,6 +47,12 @@ from matscipy.neighbours import neighbour_list +import matplotlib.pyplot as plt +from ase.optimize.precon import Exp, PreconLBFGS +from ase.optimize import LBFGS +from ase.constraints import FixAtoms +from ase import Atom +import ase.io ### @@ -1797,6 +1803,114 @@ def frame(idx): return FuncAnimation(fig, frame, frames) + @counted + def write_atoms_to_file(self, fname): + alpha_at = Atom('Au') + crack_atoms = self.atoms.copy() + crack_atoms.calc = self.calc + forces = crack_atoms.get_forces() + crack_atoms.append(alpha_at) + crack_atoms[-1].position = [self.cryst.cell[0, 0] / 2.0 + self.alpha, + self.cryst.cell[1, 1] / 2.0,0] + crack_atoms.new_array('fx', np.zeros(len(crack_atoms), dtype=float)) + crack_atoms.new_array('fy', np.zeros(len(crack_atoms), dtype=float)) + crack_atoms.new_array('fz', np.zeros(len(crack_atoms), dtype=float)) + crack_atoms.new_array('ftot', np.zeros(len(crack_atoms), dtype=float)) + crack_atoms.new_array('logabsftot', np.zeros(len(crack_atoms), dtype=float)) + crack_atoms.new_array('falphacomponents',np.zeros(len(crack_atoms)),dtype =float) + crack_atoms.new_array('logabsfalphacomp',np.zeros(len(crack_atoms)),dtype =float) + fx = crack_atoms.arrays['fx'] + fy = crack_atoms.arrays['fy'] + fz = crack_atoms.arrays['fz'] + ftot = crack_atoms.arrays['ftot'] + logabsftot = crack_atoms.arrays['logabsftot'] + falphacomponents = crack_atoms.arrays['falphacomponents'] + logabsfalphacomp = crack_atoms.arrays['logabsfalphacomp'] + + + fx[0:len(crack_atoms)-1] = (forces[:,0]) + fy[0:len(crack_atoms)-1] = (forces[:,1]) + fz[0:len(crack_atoms)-1] = (forces[:,2]) + ftot[0:len(crack_atoms)-1] = (np.linalg.norm(forces,ord=2,axis=1)) + + + mask = np.append(self.regionII,np.array([False],dtype=bool)) #extra false added as we have added alpha to array + crack_tip_force_mask = self.regionII + if self.extended_far_field: + mask = np.append((self.regionII | self.regionIII),np.array([False],dtype=bool)) + crack_tip_force_mask = self.regionII | self.regionIII + + falpha, falphas = self.get_crack_tip_force(mask = crack_tip_force_mask,full_array_output=True) + logfalphas = np.log10(np.abs(falphas)) + falphacomponents[mask] = falphas + logabsfalphacomp[mask] = logfalphas + fx[len(crack_atoms)-1] = falpha + ftot[len(crack_atoms)-1] = falpha + logabsftot[:] = np.log10(np.abs(ftot)) + ase.io.write(fname+'.xyz',crack_atoms) + + + def convergence_line_plot(self,num=0): + def gen_mask(r,rval,dx,dr,cx,cy): + #for a line going vertically up + #so r is essentiall y here + rcriteria = (r > rval)&(r<(rval+dr)) + xcriteria = (x-cx > 0)&(x-cx Date: Fri, 2 Jun 2023 17:53:03 +0100 Subject: [PATCH 55/65] WIP: Integrated Cauchy-Born object into fracture simulation Also added option to mask atoms that one does want to apply a large strain to --- matscipy/cauchy_born.py | 16 ++++++++++++---- matscipy/fracture_mechanics/crack.py | 19 +++++++++++++++++-- 2 files changed, 29 insertions(+), 6 deletions(-) diff --git a/matscipy/cauchy_born.py b/matscipy/cauchy_born.py index 6cfe8528..6575de00 100644 --- a/matscipy/cauchy_born.py +++ b/matscipy/cauchy_born.py @@ -203,7 +203,7 @@ def predict_shifts(self,A,atoms,F_func=None,E_func=None,coordinates='cart3D',*ar cx, cy = sx/2, sy/2 r = np.sqrt((x - cx)**2 + (y - cy)**2) theta = np.arctan2((y-cy),(x-cx)) - F_2D = F_func(r,theta,*args,**kwargs) + F_2D = F_func(r,theta,**kwargs) #pad F into a 3x3 matrix F_3D = (np.zeros([natoms,3,3])) F_3D[:,0:2,0:2] = F_2D[:,:,:] @@ -335,6 +335,14 @@ def eval_eps(eps_vec,grad_f,hess_f): #return the shift vectors return eval_tay_model(self,E_voigt) - def apply_shifts(self,atoms,shifts): - atoms.positions[self.lattice1mask] += -0.5*shifts[self.lattice1mask] - atoms.positions[self.lattice2mask] += 0.5*shifts[self.lattice2mask] \ No newline at end of file + def apply_shifts(self,atoms,shifts,mask=None): + + #mask covers atoms that we want to be shifted + if mask is not None: + lattice1mask = np.logical_and(self.lattice1mask,mask) + lattice2mask = np.logical_and(self.lattice2mask,mask) + else: + lattice1mask = self.lattice1mask + lattice2mask = self.lattice2mask + atoms.positions[lattice1mask] += -0.5*shifts[lattice1mask] + atoms.positions[lattice2mask] += 0.5*shifts[lattice2mask] \ No newline at end of file diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index e36a0a77..16cbf688 100644 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -570,7 +570,8 @@ class CubicCrystalCrack: """ def __init__(self, crack_surface, crack_front, C11=None, C12=None, - C44=None, stress_state=PLANE_STRAIN, C=None, Crot=None): + C44=None, stress_state=PLANE_STRAIN, C=None, Crot=None, + cb=None): """ Initialize a crack in a cubic crystal with elastic constants C11, C12 and C44 (or optionally a full 6x6 elastic constant matrix C). @@ -620,6 +621,7 @@ def __init__(self, crack_surface, crack_front, C11=None, C12=None, self.crack_surface = crack_surface self.crack_front = crack_front self.RotationMatrix = A + self.cb = cb def k1g(self, surface_energy): @@ -931,7 +933,7 @@ class SinclairCrack: def __init__(self, crk, cryst, calc, k, alpha=0.0, vacuum=6.0, variable_alpha=True, variable_k=False, alpha_scale=None, k_scale=None, - extended_far_field=False): + extended_far_field=False,rI=0.0,rIII=0.0,cutoff=0.0): """ Parameters @@ -1186,6 +1188,9 @@ def residuals(x, mask): raise RuntimeError('CLE fit failed') return res + def get_deformation_gradient(self,r,theta,k): + return self.crk.crack.deformation_gradient(r, theta, k) + def update_atoms(self): """ Update self.atoms from degrees of freedom (self.u, self.alpha, self.k) @@ -1200,6 +1205,16 @@ def update_atoms(self): self.atoms.positions[:, :] = self.cryst.positions self.atoms.positions[:, :] += self.k * self.u_cle() self.atoms.positions[self.regionI, :] += self.u + if self.crk.cb is not None: #if the crack has a multilattice cauchy-born object + #get rotation matrix + A = np.transpose(self.crk.RotationMatrix) + #find shifts + shifts = self.crk.cb.predict_shifts(A,self.atoms,\ + F_func=self.get_deformation_gradient, coordinates='cylind2D',k=self.k) + #apply shifts + mask = self.r>self.cutoff #only apply shift a little away from crack tip + self.crk.cb.apply_shifts(self.atoms,shifts,mask=mask) + # add vacuum self.atoms.cell = self.cryst.cell From 4b1356197df215cf4398ed8f42e9506fe1ada01f Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Mon, 5 Jun 2023 11:00:32 +0100 Subject: [PATCH 56/65] Fixed surface masking to not mask any region I. --- matscipy/fracture_mechanics/clusters.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/matscipy/fracture_mechanics/clusters.py b/matscipy/fracture_mechanics/clusters.py index ef547c29..5af1ad40 100644 --- a/matscipy/fracture_mechanics/clusters.py +++ b/matscipy/fracture_mechanics/clusters.py @@ -108,7 +108,7 @@ def set_regions(cryst, r_I, cutoff, r_III, extended_far_field=False,extended_reg elif exclude_surface: regionII = regionII^np.logical_and(regionII,surface_mask) regionIII = regionIII^np.logical_and(regionIII,surface_mask) - regionIV = regionIV|surface_mask #add the surface mask to region IV + regionIV = regionIV|(surface_mask^np.logical_and(surface_mask,regionI)) #add the surface mask to region IV cryst.new_array('region', np.zeros(len(cryst), dtype=int)) region = cryst.arrays['region'] From 1d0c2f679463598c172688e2f3771734b680d2f6 Mon Sep 17 00:00:00 2001 From: Kristof Bal Date: Tue, 6 Jun 2023 18:55:29 +0200 Subject: [PATCH 57/65] Avoid rotating x into itself. Previous solution did not use normalized vectors, not catching the general [a,0,0] case. Also, numpy.allclose() does not catch the [-a,0,0] case. --- matscipy/elasticity.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/matscipy/elasticity.py b/matscipy/elasticity.py index d675739a..426045d2 100644 --- a/matscipy/elasticity.py +++ b/matscipy/elasticity.py @@ -1100,7 +1100,7 @@ def elastic_moduli(C, l=np.array([1, 0, 0]), R=None, tol=1e-6): u_b = np.array([1, 0, 0]) R = np.eye(3) - if not np.allclose(l, u_b, rtol=tol, atol=tol): + if np.abs(np.dot(u_a, u_b)) < 1.0 - tol: u_v = np.cross(u_a, u_b) u_v_mat = np.array([[ 0, -u_v[2], u_v[1]], [ u_v[2], 0, -u_v[0]], From b75879e65a27cfed9b742744997461ed61af86a0 Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Wed, 7 Jun 2023 21:41:31 +0100 Subject: [PATCH 58/65] Added regression model for fitting cauchy-born shifts --- matscipy/cauchy_born.py | 425 ++++++++++++++++++++++++++++++++-------- 1 file changed, 340 insertions(+), 85 deletions(-) diff --git a/matscipy/cauchy_born.py b/matscipy/cauchy_born.py index 6575de00..0088543c 100644 --- a/matscipy/cauchy_born.py +++ b/matscipy/cauchy_born.py @@ -7,12 +7,17 @@ from itertools import permutations +from sklearn.linear_model import Lasso, LinearRegression + +from scipy.stats.qmc import LatinHypercube, scale + class CubicCauchyBorn: def __init__(self,el,a0,calc,lattice=Diamond): self.el = el self.a0 = a0 self.calc = calc self.lattice = lattice + self.Lasso_Fitted = False def set_sublattices(self,atoms,A): #currently, the idea for this is to apply a small strain to atoms @@ -159,82 +164,60 @@ def load_taylor(self): print('No files found containing model parameters - make sure to call save_taylor() to save the model.') + def F_3D_from_atoms(self,atoms,F_func,coordinates='cart3D',cell=None,*args,**kwargs): + natoms = len(atoms) + if cell is None: + sx, sy, sz = atoms.cell.diagonal() + else: + [sx,sy,sz] = cell + + if coordinates=='cylind2D': + x, y = atoms.positions[:, 0], atoms.positions[:, 1] + cx, cy = sx/2, sy/2 + r = np.sqrt((x - cx)**2 + (y - cy)**2) + theta = np.arctan2((y-cy),(x-cx)) + F_2D = F_func(r,theta,*args,**kwargs) + #pad F into a 3x3 matrix + F_3D = (np.zeros([natoms,3,3])) + F_3D[:,0:2,0:2] = F_2D[:,:,:] + F_3D[:,2,2] = 1 + + elif coordinates=='cylind3D': + x, y, z = atoms.positions[:,0],atoms.positions[:,1],atoms.positions[:,2] + cx, cy, cz = sx/2, sy/2, sz/2 + r = np.sqrt((x - cx)**2 + (y - cy)**2) + theta = np.arctan2((y-cy),(x-cx)) + F_3D = F_func(r,theta,z,*args,**kwargs) + + elif coordinates=='spherical': + raise NotImplementedError + + elif coordinates=='cart2D': + x, y = atoms.positions[:, 0], atoms.positions[:, 1] + F_2D = F_func(x,y,*args,**kwargs) + F_3D = (np.zeros([natoms,3,3])) + F_3D[:,0:2,0:2] = F_2D[:,:,:] + F_3D[:,2,2] = 1 + elif coordinates=='cart3D': + x, y, z = atoms.positions[:, 0], atoms.positions[:, 1], atoms.positions[:,2] + F_3D = F_func(x,y,z,*args,**kwargs) + + else: + print('Coordinate system should be cart, cylind2D, cylind3D, spherical') + raise NotImplementedError - - def predict_shifts(self,A,atoms,F_func=None,E_func=None,coordinates='cart3D',*args,**kwargs): - ''' - F_func - function to calculate the deformation field tensors at - a vector of x,y,z, r,theta,(z), or r, theta, phi based on what - is passed to coordinates. Note that F must return a vector of shape - [number of atoms, 2, 2] for 2D, and [number of atoms, 3, 3] for 3D, - and the returned matrix must be expressed in cartesian coordinates. Optional, but must be - given if E is not specified. - - E_func - function to directly calculate the get the strain tensors applied to each atom - in the case where this is easier than F. Strain tensors must be returned of the form - [number of atoms, 3, 3]. Optional, but must be given if F is not specified. - - A - a matrix which holds the axes of the lab frame described in - the lattice frame, of the form (x^T,y^T,z^T), where x,y and z are the - normalised lab frame axes defined with respect to the cubic lattice basis. - This acts as a rotation matrix. For example - if our lab frame axis were x, y, z, which were defined - by x = 1/sqrt(2)[110], y = 1/sqrt(2)[-110], z = [001] with respect to our crystal lattice - A would be: - [[1/sqrt(2) -1/sqrt(2) 0] - [1/sqrt(2) 1/sqrt(2) 0] - [0 0 1]] + return F_3D - coordinates - the form of atomic coordinates that need to be passed - to the function F. Can be cart2D, cart3D, cylind2D, cylind3D, spherical. - - *args, **kwargs - anything to additionally be passed to F_func or E_func - ''' + + def evaluate_F_or_E(self,A,atoms,F_func=None,E_func=None,cell=None,coordinates='cart3D',*args,**kwargs): natoms = len(atoms) if F_func is not None: if E_func is not None: print('Need to only provide one of E or F, not both') raise ValueError - - if coordinates=='cylind2D': - sx, sy, sz = atoms.cell.diagonal() - x, y = atoms.positions[:, 0], atoms.positions[:, 1] - cx, cy = sx/2, sy/2 - r = np.sqrt((x - cx)**2 + (y - cy)**2) - theta = np.arctan2((y-cy),(x-cx)) - F_2D = F_func(r,theta,**kwargs) - #pad F into a 3x3 matrix - F_3D = (np.zeros([natoms,3,3])) - F_3D[:,0:2,0:2] = F_2D[:,:,:] - F_3D[:,2,2] = 1 - - elif coordinates=='cylind3D': - sx, sy, sz = atoms.cell.diagonal() - x, y, z = atoms.positions[:,0],atoms.positions[:,1],atoms.positions[:,2] - cx, cy, cz = sx/2, sy/2, sz/2 - r = np.sqrt((x - cx)**2 + (y - cy)**2) - theta = np.arctan2((y-cy),(x-cx)) - F_3D = F_func(r,theta,z,*args,**kwargs) - - elif coordinates=='spherical': - raise NotImplementedError - - elif coordinates=='cart2D': - x, y = atoms.positions[:, 0], atoms.positions[:, 1] - F_2D = F_func(x,y,*args,**kwargs) - F_3D = (np.zeros([natoms,3,3])) - F_3D[:,0:2,0:2] = F_2D[:,:,:] - F_3D[:,2,2] = 1 + F_3D = self.F_3D_from_atoms(atoms,F_func,cell=cell,coordinates=coordinates,*args,**kwargs) - elif coordinates=='cart3D': - x, y, z = atoms.positions[:, 0], atoms.positions[:, 1], atoms.positions[:,2] - F_3D = F_func(x,y,z,*args,**kwargs) - - else: - print('Coordinate system should be cart, cylind2D, cylind3D, spherical') - raise NotImplementedError - #transform F from lab frame to lattice frame, #find right handed stretch tensor U and rotation matrix @@ -260,14 +243,49 @@ def predict_shifts(self,A,atoms,F_func=None,E_func=None,coordinates='cart3D',*ar E[i,:,:] = A@E_3D_lab[i,:,:]@np.transpose(A) R[i,:,:] = np.eye(3) - - else: print('Error, please provide one of E or F') raise ValueError + + return E, R + + + def predict_shifts(self,A,atoms,F_func=None,E_func=None,coordinates='cart3D',method='taylor',*args,**kwargs): + ''' + F_func - function to calculate the deformation field tensors at + a vector of x,y,z, r,theta,(z), or r, theta, phi based on what + is passed to coordinates. Note that F must return a vector of shape + [number of atoms, 2, 2] for 2D, and [number of atoms, 3, 3] for 3D, + and the returned matrix must be expressed in cartesian coordinates. Optional, but must be + given if E is not specified. + + E_func - function to directly calculate the get the strain tensors applied to each atom + in the case where this is easier than F. Strain tensors must be returned of the form + [number of atoms, 3, 3]. Optional, but must be given if F is not specified. + + A - a matrix which holds the axes of the lab frame described in + the lattice frame, of the form (x^T,y^T,z^T), where x,y and z are the + normalised lab frame axes defined with respect to the cubic lattice basis. + This acts as a rotation matrix. For example + if our lab frame axis were x, y, z, which were defined + by x = 1/sqrt(2)[110], y = 1/sqrt(2)[-110], z = [001] with respect to our crystal lattice + A would be: + [[1/sqrt(2) -1/sqrt(2) 0] + [1/sqrt(2) 1/sqrt(2) 0] + [0 0 1]] + + coordinates - the form of atomic coordinates that need to be passed + to the function F. Can be cart2D, cart3D, cylind2D, cylind3D, spherical. + + *args, **kwargs - anything to additionally be passed to F_func or E_func + ''' + + E,R = self.evaluate_F_or_E(A,atoms,F_func=F_func,E_func=E_func,coordinates=coordinates,*args,**kwargs) + natoms = len(atoms) + #get the cauchy born shifts unrotated - shifts_no_rr = self.evaluate_shift_model(E) + shifts_no_rr = self.evaluate_shift_model(E,method=method) shifts = np.zeros_like(shifts_no_rr) @@ -275,18 +293,32 @@ def predict_shifts(self,A,atoms,F_func=None,E_func=None,coordinates='cart3D',*ar #and to get them back into the lab frame for i in range(natoms): shifts[i,:] = np.transpose(A)@R[i,:,:]@shifts_no_rr[i,:] - - - #FUDGE, FIX THIS - #shifts[:,1] = -shifts[:,1] #invert the y component ??? WHY return shifts - def evaluate_shift_model(self,E): + def evaluate_shift_model(self,E,method='taylor'): #takes E in the form of a list of matrices [natoms, :, :] - #define function for evaluating model + + def permutation(strain_vec,perm_shift): + strain_vec_perm = np.zeros_like(strain_vec) + for i in range(3): + perm_num = (i-perm_shift)%3 + strain_vec_perm[:,perm_num] = strain_vec[:,i] + strain_vec_perm[:,perm_num+3] = strain_vec[:,i+3] + return strain_vec_perm + + def evaluate_shift_lasso(eps): + epsx = eps + epsy = permutation(eps,1) + epsz = permutation(eps,2) + predictions = np.zeros([np.shape(eps)[0],3]) + predictions[:,0] = self.LM.predict(self.basis_function_evaluation(epsx)) + predictions[:,1] = self.LM.predict(self.basis_function_evaluation(epsy)) + predictions[:,2] = self.LM.predict(self.basis_function_evaluation(epsz)) + return predictions + def eval_tay_model(self,eps): grad_f = self.grad_f hess_f = self.hess_f @@ -295,14 +327,8 @@ def eval_tay_model(self,eps): # when transforming the strain matrix by the 120 degree rotation matrices about [111], # such that the axis are permuted in the order # 1 ---> 2 ---> 3 - def permutation(strain_vec,perm_shift): - strain_vec_perm = np.zeros_like(strain_vec) - for i in range(3): - perm_num = (i-perm_shift)%3 - strain_vec_perm[:,perm_num] = strain_vec[:,i] - strain_vec_perm[:,perm_num+3] = strain_vec[:,i+3] - return strain_vec_perm + def eval_eps(eps_vec,grad_f,hess_f): term_1 = grad_f@eps_vec term_2 = (1/2)*(np.transpose(eps_vec)@hess_f@eps_vec) @@ -333,7 +359,13 @@ def eval_eps(eps_vec,grad_f,hess_f): #return the shift vectors - return eval_tay_model(self,E_voigt) + if method == 'taylor': + return eval_tay_model(self,E_voigt) + elif method == 'lasso': + return evaluate_shift_lasso(E_voigt) + else: + print('Error! Can only predict cauchy born shift with implemented errors - "taylor" or "lasso"') + raise NotImplementedError def apply_shifts(self,atoms,shifts,mask=None): @@ -345,4 +377,227 @@ def apply_shifts(self,atoms,shifts,mask=None): lattice1mask = self.lattice1mask lattice2mask = self.lattice2mask atoms.positions[lattice1mask] += -0.5*shifts[lattice1mask] - atoms.positions[lattice2mask] += 0.5*shifts[lattice2mask] \ No newline at end of file + atoms.positions[lattice2mask] += 0.5*shifts[lattice2mask] + + + def get_cb_error(self,atoms,mask=None,forces=None): + atoms.set_calculator = self.calc + if forces is None: + forces = atoms.get_forces() + + if mask is not None: + lattice1mask = np.logical_and(self.lattice1mask,mask) + lattice2mask = np.logical_and(self.lattice2mask,mask) + else: + lattice1mask = self.lattice1mask + lattice2mask = self.lattice2mask + + lattice1_force_vec = forces[lattice1mask] + lattice2_force_vec = forces[lattice2mask] + lattice1_force = np.sum(lattice1_force_vec) + lattice2_force = np.sum(lattice2_force_vec) + + cb_err = np.abs(lattice1_force-lattice2_force) + + return cb_err #we should be trying to minimise this + + + + def initial_lasso_fit(self,alpha=0.1,initial_samples=10): + #if no lasso model has yet been fitted + #initialise the Lasso model + #self.LM = Lasso(alpha=alpha,warm_start=True,fit_intercept=False) + self.LM = LinearRegression(fit_intercept=False) + #build the initial simple dataset to begin fitting with + sampler = LatinHypercube(d=6) + samples = sampler.random(n=initial_samples) + lbounds = [-0.01,-0.01,-0.01,-0.01,-0.01,-0.01] + ubounds = [0.01,0.01,0.01,0.01,0.01,0.01] + samples = scale(samples,lbounds,ubounds) + self.lasso_data = samples + self.lasso_phi = None + E_vecs,shifts = self.get_data_points(samples) + #get design matrix + phi = self.basis_function_evaluation(E_vecs) + self.lasso_phi = phi + self.lasso_shifts = shifts + print('shifts',np.shape(shifts)) + print('Performing initial lasso fit for CB corrector.....') + self.LM.fit(self.lasso_phi,self.lasso_shifts.flatten())# fit the Lasso model to the given data + print('Fit completed') + + def check_for_refit(self,A,atoms,forces,tol=1e-3,mask=None,E_func=None,F_func=None,coordinates='cart3D',refit_points=10,*args,**kwargs): + #tolerance is error per atom + #multiply by number of atoms to get full tolerance + tol = tol*len(atoms) + print('tol',tol) + + cb_err = self.get_cb_error(atoms,forces=forces,mask=mask) + print('cb_err',cb_err) + if abs(cb_err) Date: Wed, 7 Jun 2023 21:42:09 +0100 Subject: [PATCH 59/65] Added more options for interfacing with cauchy-born object --- matscipy/fracture_mechanics/crack.py | 21 +++++++++++++++++---- 1 file changed, 17 insertions(+), 4 deletions(-) diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index 16cbf688..fd3375e6 100644 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -976,7 +976,7 @@ def __init__(self, crk, cryst, calc, k, alpha=0.0, vacuum=6.0, self.rI = rI self.rIII = rIII self.cutoff = cutoff - + self.shiftmask = None # check atoms are sorted by distance from centre so we can use N1,N2,N3 tip_x = cryst.cell.diagonal()[0] / 2.0 tip_y = cryst.cell.diagonal()[1] / 2.0 @@ -1191,6 +1191,9 @@ def residuals(x, mask): def get_deformation_gradient(self,r,theta,k): return self.crk.crack.deformation_gradient(r, theta, k) + def set_shiftmask(self,radial_dist): + self.shiftmask = self.rself.cutoff #only apply shift a little away from crack tip - self.crk.cb.apply_shifts(self.atoms,shifts,mask=mask) + self.crk.cb.apply_shifts(self.atoms,shifts,mask=self.shiftmask) # add vacuum @@ -1319,6 +1323,7 @@ def get_forces(self, x1=None, xdot1=None, ds=None, forces=None, mask=None): if self.variable_alpha: f_alpha = self.get_crack_tip_force(forces, mask=mask) F.append(f_alpha) + print('f_alpha',f_alpha) if self.variable_k: f_k = self.get_k_force(x1, xdot1, ds) F.append(f_k) @@ -1822,6 +1827,13 @@ def frame(idx): def write_atoms_to_file(self, fname): alpha_at = Atom('Au') crack_atoms = self.atoms.copy() + + r = crack_atoms.arrays['region'] + r[self.regionI] = 1 + r[self.regionII] = 2 + r[self.regionIII] = 3 + r[self.regionIV] = 4 + crack_atoms.calc = self.calc forces = crack_atoms.get_forces() crack_atoms.append(alpha_at) @@ -1834,6 +1846,7 @@ def write_atoms_to_file(self, fname): crack_atoms.new_array('logabsftot', np.zeros(len(crack_atoms), dtype=float)) crack_atoms.new_array('falphacomponents',np.zeros(len(crack_atoms)),dtype =float) crack_atoms.new_array('logabsfalphacomp',np.zeros(len(crack_atoms)),dtype =float) + fx = crack_atoms.arrays['fx'] fy = crack_atoms.arrays['fy'] fz = crack_atoms.arrays['fz'] From 887063e26ece41ced435479e520c15f19efaf530 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Lucas=20Fr=C3=A9rot?= Date: Wed, 14 Jun 2023 16:17:08 +0200 Subject: [PATCH 60/65] scipy.optimizer.NoConvergence no longer exists --- matscipy/fracture_mechanics/crack.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index a281dd7b..f0119752 100644 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -28,7 +28,7 @@ from numpy.linalg import inv try: - from scipy.optimize import NoConvergence, brentq, leastsq, minimize, root + from scipy.optimize import brentq, leastsq, minimize, root from scipy.sparse import csc_matrix, spdiags from scipy.sparse.linalg import spsolve, spilu, LinearOperator except ImportError: @@ -1199,7 +1199,7 @@ def cg2_jacobian(x): self.set_dofs(res.x) else: self.atoms.write('no_convergence.xyz') - raise NoConvergence + raise RuntimeError(f"no convergence of scipy optimizer {method}") def get_potential_energy(self): # E1: energy of region I and II atoms From 508fcaa7cfad4995fd1a3d7cf1182e11c5feadf4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Lucas=20Fr=C3=A9rot?= Date: Fri, 16 Jun 2023 15:18:28 +0200 Subject: [PATCH 61/65] fix: "\s" is now an invalid escape sequence --- matscipy/fracture_mechanics/crack.py | 2 +- matscipy/io/tbl.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index a281dd7b..cb51abd4 100644 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -1963,7 +1963,7 @@ def find_tip_stress_field(atoms, r_range=None, initial_params=None, fix_params=N def plot_stress_fields(atoms, r_range=None, initial_params=None, fix_params=None, sigma=None, avg_sigma=None, avg_decay=0.005, calc=None): - """ + r""" Fit and plot atomistic and continuum stress fields Firstly a fit to the Irwin `K`-field solution is carried out using diff --git a/matscipy/io/tbl.py b/matscipy/io/tbl.py index c0f99e5d..ce8e04dc 100644 --- a/matscipy/io/tbl.py +++ b/matscipy/io/tbl.py @@ -85,7 +85,7 @@ def loadtbl(fn, usecols=None, types=None, fromfile=False, **kwargs): column_labels = None while line.startswith('#'): line = line[1:].strip() - column_labels = [s.strip() for s in re.split('[\s,]+', line)] + column_labels = [s.strip() for s in re.split(r'[\s,]+', line)] pos = f.tell() line = f.readline() f.seek(pos) From 6a0c77521f0ebb46316631fbefe7752681ea3e46 Mon Sep 17 00:00:00 2001 From: richardjana Date: Tue, 20 Jun 2023 11:30:59 +0300 Subject: [PATCH 62/65] always return array of length maxlength, independent of the structure the ring statistics were computed on --- matscipy/rings.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/matscipy/rings.py b/matscipy/rings.py index 02d843ab..7217bdef 100644 --- a/matscipy/rings.py +++ b/matscipy/rings.py @@ -50,4 +50,12 @@ def ring_statistics(a, cutoff, maxlength=-1): """ i, j, r = neighbour_list('ijD', a, cutoff) d = distances_on_graph(i, j) + + if maxlength > 0: + ringstat = np.zeros(maxlength) + rs = find_sp_rings(i, j, r, d, maxlength) + ringstat[:len(rs)] += rs + else: + ringstat = find_sp_rings(i, j, r, d, maxlength) + return find_sp_rings(i, j, r, d, maxlength) From d3bb541cf8572d7daa910064a3aabb7374f7debd Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Thu, 6 Jul 2023 00:44:19 +0100 Subject: [PATCH 63/65] WIP: Surface reconstruction mapper and predictor Added a surface reconstruction tool that can map and apply surface reconstructions in simple and multilattices --- matscipy/surface_reconstruction.py | 211 +++++++++++++++++++++++++++++ 1 file changed, 211 insertions(+) create mode 100644 matscipy/surface_reconstruction.py diff --git a/matscipy/surface_reconstruction.py b/matscipy/surface_reconstruction.py new file mode 100644 index 00000000..0a1614de --- /dev/null +++ b/matscipy/surface_reconstruction.py @@ -0,0 +1,211 @@ +import numpy as np +from ase.lattice.cubic import Diamond, FaceCenteredCubic, SimpleCubic, BodyCenteredCubic + +from ase.optimize import LBFGS + +from ase.constraints import FixAtoms + +from matscipy.cauchy_born import CubicCauchyBorn +from ase.optimize.precon import PreconLBFGS +import ase.io + + + +class SurfaceReconstruction: + def __init__(self,el,a0,calc,directions,surf_dir,lattice='diamond'): + + #directions is a list of 3 vectors specifiying the surface of interest + #in the orientation specified by the problem. surf_dir says which axis is free surface + #e.g directions=[[1,1,1], [0,-1,1], [-2,1,1]] + self.el = el + self.a0 = a0 + self.calc = calc + self.directions = directions + self.surf_dir = surf_dir + A = np.zeros([3,3]) + for i,direction in enumerate(directions): + direction = np.array(direction) + A[:,i] = direction/np.linalg.norm(direction) + self.A = A #rotation matrix + self.eval_cb = None + if lattice == 'diamond': + self.lattice = Diamond + self.cb = CubicCauchyBorn(self.el,self.a0,self.calc,lattice=Diamond) + + def map_surface(self,fmax=0.0001,layers=6): + #set the number of atomic layers to model + height = 30 + size = [1,1,1] + size[self.surf_dir]*=height + self.layers = layers + + #build the bulk structure, and the slab structure which has vacuum in surface direction + bulk = self.lattice(directions=self.directions, size=size, symbol=self.el, latticeconstant=self.a0, pbc=(1,1,1)) + cell = bulk.get_cell() ; cell[self.surf_dir,:] *=2 # vacuum along self.surf_dir axis (surface normal) + slab = bulk.copy() ; slab.set_cell(cell,scale_atoms=False) + + #get the mask for the bottom surface and fix it + pos_before = slab.get_positions() + mask = pos_before[:,self.surf_dir]<30 #fix bottom atoms to stop lower surface reconstruction + slab.set_constraint(FixAtoms(mask=mask)) + ase.io.write('initial_slab.xyz',slab) + slab.calc = self.calc + + #run an optimisation to relax the surface + opt_slab = PreconLBFGS(slab) ; opt_slab.run(fmax=fmax) + + pos_after = slab.get_positions() + + + #measure the shift between the final position and the intial position + pos_shift = pos_after-pos_before + + #for a multi-lattice: + if self.cb is not None: + #if this is a multi-lattice + + #set which atoms are in each multilattice based on the bulk structure. This is important because + #different relaxations happen for each multilattice atom in each atomic layer near the surface + self.cb.set_sublattices(bulk,self.A) + #in a multilattice, there are 2 atomic layers per unit cell, so set the height to double the atomic layers + total_layers = 2*height + n_atoms_per_layer = int(len(slab)/total_layers) + + #get the indices of the atoms based on how close they are to the surface in order, for each sub lattice + sorted_surf_indices_lattice1 = np.argsort(pos_before[self.cb.lattice1mask][:,self.surf_dir]) + sorted_surf_indices_lattice2 = np.argsort(pos_before[self.cb.lattice2mask][:,self.surf_dir]) + + #split these into layers and save them to an array. + #each layer holds the indices of the atoms it contains [note - these are the indices of the array + # pos_shift[self.cb.latticemask] - not pos_shift] + surf_layer_list_lattice1 = np.zeros([total_layers,int(n_atoms_per_layer/2)],dtype=int) + surf_layer_list_lattice2 = np.zeros([total_layers,int(n_atoms_per_layer/2)],dtype=int) + for i in range(total_layers): + surf_layer_list_lattice1[i,:] = sorted_surf_indices_lattice1[i*int(n_atoms_per_layer/2):(i+1)*int(n_atoms_per_layer/2)] + surf_layer_list_lattice2[i,:] = sorted_surf_indices_lattice2[i*int(n_atoms_per_layer/2):(i+1)*int(n_atoms_per_layer/2)] + + #get the inter-layer distance in the direction we care about. + self.inter_surf_dist = np.abs(pos_before[self.cb.lattice1mask][surf_layer_list_lattice1[1,:]][0,self.surf_dir]\ + - pos_before[self.cb.lattice1mask][surf_layer_list_lattice1[0,:]][0,self.surf_dir]) + + #now go through the top layers that we are applying a surface relaxation to and save the shifts of + # the lattice 1 and lattice 2 atoms in these layers in the form [x,y,z] for each layer + + self.relaxation_array_lattice1 = np.zeros([layers,3]) + self.relaxation_array_lattice2 = np.zeros([layers,3]) + for layer in range(layers): + pos_shifts_lattice1 = pos_shift[self.cb.lattice1mask][surf_layer_list_lattice1[total_layers-layer-1,:]] + pos_shifts_lattice2 = pos_shift[self.cb.lattice2mask][surf_layer_list_lattice2[total_layers-layer-1,:]] + + self.relaxation_array_lattice1[layer,:] = pos_shifts_lattice1[0,:] + self.relaxation_array_lattice2[layer,:] = pos_shifts_lattice2[0,:] + + else: + #for a non-multilattice #need to look at this ngl + total_layers = height + n_atoms_per_layer = int(len(slab)/height) + sorted_surf_indices = np.argsort(pos_before[:,self.surf_dir]) + surf_layer_list = np.zeros([height,n_atoms_per_layer],dtype=int) + for i in range(height): + surf_layer_list[i,:] = sorted_surf_indices[i*n_atoms_per_layer:((i+1)*n_atoms_per_layer)] + + self.inter_surf_dist = np.abs(pos_before[surf_layer_list[1,:]][0,surf_dir] - pos_before[surf_layer_list[0,:]][0,surf_dir]) + self.relaxation_array = np.zeros([layers,3]) + for layer in range(layers): + pos_shifts_by_layer = pos_shift[surf_layer_list[layer,:]] + self.relaxation_array[layer,:] = pos_shifts_by_layer[0,:] + + + + def identify_layers(self,atoms,surface_coords,xlim=None,ylim=None,zlim=None,search_dir=-1,atoms_for_cb=None): + #function for identifying the layers adjacent to a surface, where the top of the surface + #is found near coordinates surface_coords + pos = atoms.get_positions() + + #get the masks for the limits imposed by xlim,ylim and zlim + if xlim is not None: + xmask = (pos[:,0]xlim[0]) + else: + xmask = np.ones([len(atoms)],dtype=bool) + + if ylim is not None: + ymask = (pos[:,1]ylim[0]) + else: + ymask = np.ones([len(atoms)],dtype=bool) + + if zlim is not None: + zmask = (pos[:,2]zlim[0]) + else: + zmask = np.ones([len(atoms)],dtype=bool) + + lim_mask = xmask & ymask & zmask + + #now, get the mask for the provided atoms structure + #for each individual surface layer + layer_mask_set = np.zeros([len(atoms),self.layers],dtype=bool) + for layer in range(self.layers): + #this is the crucial line, essentially finds a mask for the + #atoms that lie within a +- 1 layer distance from the starting point. + #we then shift down or up a layer each iteration, depending on search_dir + if search_dir == -1: + #this corresponds to searching downwards for surface layers + layer_mask = np.logical_and((pos[:,self.surf_dir]<=surface_coords[self.surf_dir]\ + -(layer*self.inter_surf_dist)),(pos[:,self.surf_dir]\ + >surface_coords[self.surf_dir]-((layer+1)*self.inter_surf_dist))) + elif search_dir == 1: + #this corresponds to searching upward for surface layers + layer_mask = np.logical_and((pos[:,self.surf_dir]>=surface_coords[self.surf_dir]\ + +(layer*self.inter_surf_dist)),(pos[:,self.surf_dir]\ + Date: Thu, 6 Jul 2023 00:45:55 +0100 Subject: [PATCH 64/65] WIP: Added better documentation to cauchy-born shift predictor --- matscipy/cauchy_born.py | 173 ++++++++++++++++++++++++++++++++++++---- 1 file changed, 156 insertions(+), 17 deletions(-) diff --git a/matscipy/cauchy_born.py b/matscipy/cauchy_born.py index 0088543c..760fc4da 100644 --- a/matscipy/cauchy_born.py +++ b/matscipy/cauchy_born.py @@ -12,17 +12,51 @@ from scipy.stats.qmc import LatinHypercube, scale class CubicCauchyBorn: + '''Corrector for the cauchy-born prediction of atomistic positions in multi-lattices subject to continuum strain + This model exploits the symmetry triad down the 111 axis that all cubic crystals posess by making models that + only fit a single component of the shift-correction vector. The other 2 components can be obtained by calling the same model + with strain states that are rotated about the 111 axis.''' def __init__(self,el,a0,calc,lattice=Diamond): + """Parameters + ---------- + el : string + ASE chemical element that constitutes lattice + a0 : float + Lattice constant for cubic lattice + calc : ASE calculator object + ASE calculator. + lattice : ASE lattice builder function + ASE function from ase.lattice.cubic + """ self.el = el self.a0 = a0 self.calc = calc self.lattice = lattice - self.Lasso_Fitted = False + self.Lasso_Fitted = False #status of model fit + self.lattice1mask = None #mask for the lattice 1 atoms + self.lattice2mask = None #mask for the lattice 2 atoms + def set_sublattices(self,atoms,A): + '''Apply a small strain to all atoms in the supplied atoms structure and determine which atoms belong to which sublattice using forces. + NOTE as this method is based on forces, it does not work in cases where atom forces are high already, + This means it should be applied to an unstrained version of the atoms structure and any sublattices + assigned adjacent to free surfaces cannot be trusted. This function updates self.lattice1mask and self.lattice2mask with the + measured sublattices. + Parameters + ---------- + atoms : ASE atoms object + atoms structure with atoms on seperate sublattices that need assigning + A : 3x3 numpy array, floats + rotation matrix of the form [x^T,y^T,z^T], where x^T,y^T,z^T are normalised column vectors of the lab frame directions expressed + in terms of the crystal lattice directions. + ''' + #currently, the idea for this is to apply a small strain to atoms #measure the force difference, and set all the forces which are positive to sublattice #1, and all those which are negative to sublattice 2. + + #generate U (right hand stretch tensor) to apply U_voigt = np.array([1.001, 1.003, 1.002, 0.006, 0.002, 0.004]) U = np.zeros([3,3]) U[0,0] = U_voigt[0] @@ -33,6 +67,8 @@ def set_sublattices(self,atoms,A): U[0,1],U[1,0] = U_voigt[5],U_voigt[5] atoms_copy = atoms.copy() + #generate a copy of the atoms and stretch the cell, scaling atoms. + #get forces before and after and compare these atoms_copy.set_calculator(self.calc) f_before = atoms_copy.get_forces() cell = atoms_copy.get_cell() @@ -47,6 +83,8 @@ def set_sublattices(self,atoms,A): for i in range(len(atoms)): force_diff_lattice[i,:] = A@force_diff[i,:] + #generate the lattice masks, checking to ensure that if by chance no shift occurs in one direction due to the applied strains + #that the other directions are used instead and things don't break lattice1mask = force_diff_lattice[:,0]>0 lattice2mask = force_diff_lattice[:,0]<0 if all(element == lattice1mask[0] for element in lattice1mask): #if they're all false or true, try the y component @@ -55,7 +93,9 @@ def set_sublattices(self,atoms,A): if all(element == lattice1mask[0] for element in lattice1mask): #if they're all false, try the z component lattice1mask = force_diff_lattice[:,2]>0 lattice2mask = force_diff_lattice[:,2]<0 + + #set the masks for which atoms are in each of the sublattices self.lattice1mask = lattice1mask self.lattice2mask = lattice2mask @@ -64,8 +104,32 @@ def set_sublattices(self,atoms,A): def fit_taylor(self,de=1e-4): + '''fit a simple taylor-expansion type model to predict the cauchy-born shift corrector at a given applied strain + using finite differences. Sets self.grad_f to the vector of first derivatives of the first shift component + with each of the 6 strain components and self.hess_f to the hessian of the first shift component with the strain components. + NOTE this model is generally worse than the model provided later in initial_lasso_fit. + Parameters + ---------- + de : float + tolerance for finite difference gradient calculations + ''' calc = self.calc def f_gl(E_vec,calc,unitcell): + '''Function that calculates the first component of the cauchy-born shift corrector for a given green-lagrange strain tensor. + Parameters + ---------- + E_vec : array_like + green-lagrange strain state to apply in voigt notation + calc : ASE calculator object + ASE calculator to use to find shift + unitcell : ASE atoms object + Single unit cell of crystal to apply strain vector to and to find shift + + Returns + ------- + shift_diff[0] : float + first component of cauchy-born shift correction for applied strain state + ''' #green lagrange version of function #turn E into matrix E = np.zeros([3,3]) @@ -77,7 +141,7 @@ def f_gl(E_vec,calc,unitcell): E[0,1],E[1,0] = E_vec[5],E_vec[5] # get U^2 Usqr = 2*E + np.eye(3) - #square root matrix + #square root matrix to get U U = sqrtm(Usqr,disp=True) #this is just the symmetric stretch tensor, exactly what we need. @@ -99,7 +163,8 @@ def f_gl(E_vec,calc,unitcell): opt = LBFGS(unitcell_copy,logfile=None) opt.run(fmax = 1e-10) relaxed_shift[:] = unitcell_copy.get_positions()[1] - unitcell_copy.get_positions()[0] - + + #get shift shift_diff = relaxed_shift-initial_shift #print(shift_diff) # THIS CAN BE SPED UP @@ -150,6 +215,7 @@ def find_second_deriv(eps,i,j,*args): def save_taylor(self): + '''Save the results of the taylor expansion in to numpy readable files rather than re-calculating each time''' try: np.save('grad_f.npy',self.grad_f) np.save('hess_f.npy',self.hess_f) @@ -157,6 +223,7 @@ def save_taylor(self): print('Need to fit a model with fit taylor before it can be saved!') def load_taylor(self): + '''Read the results of the taylor expansion rather than re-calculating each time''' try: self.grad_f = np.load('grad_f.npy') self.hess_f = np.load('hess_f.npy') @@ -165,6 +232,27 @@ def load_taylor(self): def F_3D_from_atoms(self,atoms,F_func,coordinates='cart3D',cell=None,*args,**kwargs): + '''Generate the 3D deformation gradient tensor field (F) for an atoms object in a given coordinate system. + Parameters + ---------- + atoms : ASE atoms object + Atoms object where atoms sit at the coordinates needed to generate the deformation gradient tensor field + from F_func. + F_func : Function + Function to calculate the deformation gradient tensor field from a set of coordinates. The system of coordinates + that the function accepts is given by 'coordinates' and the function also accepts anything extra specified in *args and + **kwargs. Function must return the deformation gradient field for the atoms in form of a numpy array shape [natoms,ndims,ndims], + where F is specified in cartesian coordinates. + coordinates: string + The coordinates system that F_func accepts. Must be 'cylind2D', 'cylind3D', 'spherical', 'cart2D', 'cart3D' + cell : array_like, optional + An optional argument allowing the user to specify the cell parameters used to define the coordinate system. + + Returns + ------- + F3D : array_like + The 3D deformation gradient tensor field for all the atoms in the system, expressed in the lab frame. + ''' natoms = len(atoms) if cell is None: sx, sy, sz = atoms.cell.diagonal() @@ -211,7 +299,41 @@ def F_3D_from_atoms(self,atoms,F_func,coordinates='cart3D',cell=None,*args,**kwa def evaluate_F_or_E(self,A,atoms,F_func=None,E_func=None,cell=None,coordinates='cart3D',*args,**kwargs): + '''Get the deformation gradient tensor field or Green-Lagrange strain tensor field for a system of atoms in the lab frame, + depending on which function is provided. From these, find the Green-Lagrange strain tensor field in the lattice frame. + ---------- + A : 3x3 numpy array, floats + rotation matrix of the form [x^T,y^T,z^T], where x^T,y^T,z^T are normalised column vectors of the lab frame directions expressed + in terms of the crystal lattice directions. + atoms : ASE atoms object + Atoms object where atoms sit at the coordinates needed to generate the deformation gradient tensor field + from F_func. + F_func : Function + Function to calculate the deformation gradient tensor field from a set of atomic coordinates. The system of coordinates + that the function accepts is given by 'coordinates' and the function also accepts anything extra specified in *args and + **kwargs. Function must return the deformation gradient field for the atoms in form of a numpy array shape [natoms,ndims,ndims], + where F is specified in cartesian coordinates. The returned tensor field must be in the lab frame + Optional, but one of F_func or E_func must be provided. + E_func : Function + Function to calculate the Green-Lagrange tensor field from a set of atomic coordinates. The system of coordinates + that the function accepts is given by 'coordinates' and the function also accepts anything extra specified in *args and + **kwargs. Function must return the Green-Lagrange tensor field for the atoms in form of a numpy array shape [natoms,ndims,ndims], + where E is specified in cartesian coordinates, and the returned tensor field is in the lab frame. + Optional, but one of F_func or E_func must be provided. + cell : array_like, optional + An optional argument allowing the user to specify the cell parameters used to define the coordinate system. + + Returns + ------- + E : array_like + The 3D Green-Lagrange tensor field for all the atoms in the system, expressed in the lattice frame. + R : array_like + The rotation tensor component of the deformation gradient tensor field applied to the system, according to the + polar decomposition F = RU. See https://en.wikipedia.org/wiki/Finite_strain_theory#Polar_decomposition_of_the_deformation_gradient_tensor. + ''' natoms = len(atoms) + + #in the case that only the F function is provided if F_func is not None: if E_func is not None: print('Need to only provide one of E or F, not both') @@ -233,6 +355,7 @@ def evaluate_F_or_E(self,A,atoms,F_func=None,E_func=None,cell=None,coordinates=' R[i,:,:],U[i,:,:] = polar(Fprime[i,:,:]) E[i,:,:] = 0.5*(U[i,:,:]@(np.transpose(U[i,:,:])) - np.eye(3)) + #in the case that only the E function is provided, find and rotate the Green-Lagrange strain tensor field directly elif E_func is not None: x, y, z = atoms.positions[:, 0], atoms.positions[:, 1], atoms.positions[:,2] E_3D_lab = E_func(x,y,z,*args,**kwargs) @@ -292,7 +415,9 @@ def predict_shifts(self,A,atoms,F_func=None,E_func=None,coordinates='cart3D',met #rotate the cauchy shifts both by the rotation induced by F #and to get them back into the lab frame for i in range(natoms): + #might have to transpose R here? seems to greatly reduce errors - no idea why though. shifts[i,:] = np.transpose(A)@R[i,:,:]@shifts_no_rr[i,:] + #shifts[i,:] = np.transpose(A)@shifts_no_rr[i,:] return shifts @@ -421,15 +546,17 @@ def initial_lasso_fit(self,alpha=0.1,initial_samples=10): phi = self.basis_function_evaluation(E_vecs) self.lasso_phi = phi self.lasso_shifts = shifts - print('shifts',np.shape(shifts)) + #print('shifts',np.shape(shifts)) print('Performing initial lasso fit for CB corrector.....') self.LM.fit(self.lasso_phi,self.lasso_shifts.flatten())# fit the Lasso model to the given data print('Fit completed') - def check_for_refit(self,A,atoms,forces,tol=1e-3,mask=None,E_func=None,F_func=None,coordinates='cart3D',refit_points=10,*args,**kwargs): + def check_for_refit(self,A,atoms,forces,tol=1e-3,mask=None,E_func=None,F_func=None,\ + coordinates='cart3D',refit_points=10,err_vec=None,*args,**kwargs): #tolerance is error per atom #multiply by number of atoms to get full tolerance - tol = tol*len(atoms) + + tol = tol*len(atoms[mask]) print('tol',tol) cb_err = self.get_cb_error(atoms,forces=forces,mask=mask) @@ -447,8 +574,12 @@ def check_for_refit(self,A,atoms,forces,tol=1e-3,mask=None,E_func=None,F_func=No lattice1mask = self.lattice1mask lattice2mask = self.lattice2mask - #get force magnitude vectors - force_mag = np.linalg.norm(forces,axis=1) + if err_vec is None: + #get force magnitude vectors, only do this when no vector of errors is provided + force_mag = np.linalg.norm(forces,axis=1) + else: + force_mag = err_vec + atom_numbers = np.array([i for i in range(len(atoms))]) l1points = int(refit_points/2) @@ -459,19 +590,20 @@ def check_for_refit(self,A,atoms,forces,tol=1e-3,mask=None,E_func=None,F_func=No force_mag_lattice1 = force_mag[lattice1mask] atom_nos_lattice1 = atom_numbers[lattice1mask] - #top_idx = np.argpartition(force_mag_lattice1,-l1points)[-l1points:] - #high_force_atoms1 = atom_nos_lattice1[top_idx] - high_force_atoms1 = np.random.choice(atom_nos_lattice1,l1points) + top_idx = np.argpartition(force_mag_lattice1,-l1points)[-l1points:] + high_force_atoms1 = atom_nos_lattice1[top_idx] + #high_force_atoms1 = np.random.choice(atom_nos_lattice1,l1points) #get 5 largest lattice 2 force indices force_mag_lattice2 = force_mag[lattice2mask] atom_nos_lattice2 = atom_numbers[lattice2mask] - #top_idx = np.argpartition(force_mag_lattice2,-l2points)[-l2points:] - #high_force_atoms2 = atom_nos_lattice2[top_idx] - high_force_atoms2 = np.random.choice(atom_nos_lattice2,l2points) + top_idx = np.argpartition(force_mag_lattice2,-l2points)[-l2points:] + high_force_atoms2 = atom_nos_lattice2[top_idx] + #high_force_atoms2 = np.random.choice(atom_nos_lattice2,l2points) high_force_atoms = np.concatenate((high_force_atoms1,high_force_atoms2)) - + #print('atoms selected:', high_force_atoms) + #print('forces on atoms:', err_vec[high_force_atoms]) reduced_atoms = atoms[high_force_atoms] sx, sy, sz = atoms.cell.diagonal() @@ -479,7 +611,7 @@ def check_for_refit(self,A,atoms,forces,tol=1e-3,mask=None,E_func=None,F_func=No #evaluate E and R for reduced list of atoms E,R = self.evaluate_F_or_E(A,reduced_atoms,F_func=F_func,E_func=E_func,cell=cell,coordinates=coordinates,*args,**kwargs) - + #print('Es',E) #we get back the strain vectors in the lattice frame #turn E into voigt vectors E_voigt = np.zeros([np.shape(E)[0],6]) @@ -499,8 +631,12 @@ def refit_lasso_regression(self,atoms,E_voigt): calc = self.calc #take our given E voigt and evaluate the model E_vecs,shifts = self.get_data_points(E_voigt) + #print('evecs,shifts',E_vecs,shifts) #get design matrix phi = self.basis_function_evaluation(E_vecs) + temp_predict = self.LM.predict(phi) + #print('predicted shifts', temp_predict) + #print('predicted shifts - true shifts', shifts.flatten()-temp_predict) if self.lasso_phi is None: self.lasso_phi = phi self.lasso_shifts = shifts @@ -580,7 +716,10 @@ def eval_shift(self,E_vec,unitcell): relaxed_shift[:] = unitcell_copy.get_positions()[1] - unitcell_copy.get_positions()[0] shift_diff = relaxed_shift-initial_shift - + #TRANSFER SHIFT_DIFF BACK INTO THE LATTICE FRAME, OUT OF THE DEFORMED FRAME + #back_transform = np.transpose(cell_rescale) + #shift_diff_transform = back_transform@shift_diff + #print('shift_diff',shift_diff,'shift_diff_transform',shift_diff_transform) return shift_diff #return all 3 components From 8be321ca98f1d06d141dc927a0c73c64f1d26ca4 Mon Sep 17 00:00:00 2001 From: Fraser-Birks Date: Thu, 6 Jul 2023 00:46:59 +0100 Subject: [PATCH 65/65] WIP: Added additional helper functions to crack.py Function include plotting strain error and correcting for f_alpha errors --- matscipy/fracture_mechanics/crack.py | 168 ++++++++++++++++++++++++--- 1 file changed, 150 insertions(+), 18 deletions(-) diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index fd3375e6..cfcdf25d 100644 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -998,6 +998,8 @@ def __init__(self, crk, cryst, calc, k, alpha=0.0, vacuum=6.0, self.precon = None self.precon_count = 0 + self.f_alpha_correction = 0 + self.alpha0 = alpha def pack(self, u, alpha, k): dofs = list(u.reshape(-1)) @@ -1031,6 +1033,10 @@ def get_dofs(self): def set_dofs(self, x): self.u[:], self.alpha, self.k = self.unpack(x, reshape=True) + print('alpha',self.alpha) + if self.variable_k: + print('k',self.k) + #self.k = self.k-(np.abs(self.alpha-self.alpha0)*self.k1g) self.update_atoms() def __len__(self): @@ -1090,24 +1096,25 @@ def relax_crack_surface(self): #build a mask for relaxing based on the following criteria: # - the coordination of the atoms must be lower than 0.8*the max coordination # - the atoms x coordinate should lie between rI - cutoff and - # rI + 2*cutoff (if non extended) and rIII + cutoff if extended. - # - the atoms y coordinate should lie between 3x the positive and negative - # maximum y Ucle displacement + # rI + 2*cutoff (if non extended) and rIII + cutoff/2 if extended. + # - the atoms y coordinate should lie between the positive and negative + # maximum y Ucle displacement + cutoff coordination_criteria = (coord<(0.8*np.max(coord))) #get the coords of the centre of the cell. mid_cell_x = self.cryst.cell.diagonal()[0] / 2.0 mid_cell_y = self.cryst.cell.diagonal()[1] / 2.0 if self.extended_far_field: - x_criteria = ((atoms.positions[:,0]-mid_cell_x)<-((self.rI)-(self.cutoff)))&\ - (((atoms.positions[:,0]-mid_cell_x)>-((self.rIII)+(self.cutoff)))) + x_criteria = ((atoms.positions[:,0]-mid_cell_x)<-((self.rI)-(2*self.cutoff)))&\ + (((atoms.positions[:,0]-mid_cell_x)>-((self.rIII)+(self.cutoff/2)))) else: - x_criteria = ((atoms.positions[:,0]-mid_cell_x)<-((self.rI)-(self.cutoff)))&\ + x_criteria = ((atoms.positions[:,0]-mid_cell_x)<-((self.rI)-(2*self.cutoff)))&\ (((atoms.positions[:,0]-mid_cell_x)>-((self.rI)+((2*self.cutoff))))) - y_criteria = ((atoms.positions[:,1]-mid_cell_y)<(3)*np.max(u_cle_solution[:,1]))&\ - ((atoms.positions[:,1]-mid_cell_y)>(-(3)*np.max(u_cle_solution[:,1]))) + y_criteria = ((atoms.positions[:,1]-mid_cell_y)<(np.max(u_cle_solution[:,1])+(2*self.cutoff)))&\ + ((atoms.positions[:,1]-mid_cell_y)>(-(np.max(u_cle_solution[:,1])+(2*self.cutoff)))) - relax_mask = np.logical_and(np.logical_and(x_criteria,y_criteria),coordination_criteria) + #relax_mask = np.logical_and(np.logical_and(x_criteria,y_criteria),coordination_criteria) + relax_mask = (np.logical_and(x_criteria,y_criteria)) #--------output for testing------------ atoms.new_array('relax_region', np.zeros(len(atoms), dtype=int)) @@ -1192,7 +1199,7 @@ def get_deformation_gradient(self,r,theta,k): return self.crk.crack.deformation_gradient(r, theta, k) def set_shiftmask(self,radial_dist): - self.shiftmask = self.rradial_dist def update_atoms(self): """ @@ -1213,7 +1220,9 @@ def update_atoms(self): A = np.transpose(self.crk.RotationMatrix) #find shifts print('finding shifts.....') - shifts = self.crk.cb.predict_shifts(A,self.atoms,\ + # very important to pass cryst rather than atoms here as the displacement gradient field + # is found from the positions of the original atoms, not the deformed atoms + shifts = self.crk.cb.predict_shifts(A,self.cryst,\ F_func=self.get_deformation_gradient, coordinates='cylind2D',method='lasso',k=self.k) print('done!') #apply shifts @@ -1225,6 +1234,38 @@ def update_atoms(self): self.atoms.cell[0, 0] += self.vacuum self.atoms.cell[1, 1] += self.vacuum + def get_f_alpha_correction(self): + #function which gets the f_alpha contribution from regions II and III without u being applied + #'update atoms' but don't add u + self.atoms.set_pbc([False, False, True]) + self.atoms.calc = self.calc + + self.atoms.info['k'] = self.k + self.atoms.info['alpha'] = self.alpha + + # x = x_cryst + K * u_cle + u + self.atoms.positions[:, :] = self.cryst.positions + self.atoms.positions[:, :] += self.k * self.u_cle() + if self.crk.cb is not None: #if the crack has a multilattice cauchy-born object + #get rotation matrix + A = np.transpose(self.crk.RotationMatrix) + #find shifts + print('finding shifts.....') + # very important to pass cryst rather than atoms here as the displacement gradient field + # is found from the positions of the original atoms, not the deformed atoms + shifts = self.crk.cb.predict_shifts(A,self.cryst,\ + F_func=self.get_deformation_gradient, coordinates='cylind2D',method='lasso',k=self.k) + print('done!') + #apply shifts + self.crk.cb.apply_shifts(self.atoms,shifts,mask=self.shiftmask) + if self.extended_far_field: + mask = self.regionII|self.regionIII + else: + mask = self.regionII + f_alpha = self.get_crack_tip_force(mask=mask) + self.update_atoms() + return f_alpha + def set_atoms(self, atoms): N1_in = (atoms.arrays['region'] == 1).sum() if 'alpha' in atoms.info: @@ -1322,11 +1363,18 @@ def get_forces(self, x1=None, xdot1=None, ds=None, forces=None, mask=None): F = list(forces[self.regionI, :].reshape(-1)) if self.variable_alpha: f_alpha = self.get_crack_tip_force(forces, mask=mask) - F.append(f_alpha) + self.f_alpha_correction = 0.0 #self.get_f_alpha_correction() + F.append((f_alpha-self.f_alpha_correction)) #ninsert some kind of botched preconditioning. print('f_alpha',f_alpha) + print('corrected f_alpha',(f_alpha-self.f_alpha_correction)) if self.variable_k: f_k = self.get_k_force(x1, xdot1, ds) F.append(f_k) + print('f_k', f_k) + + #self.norm_F_vals.append(np.linalg.norm(F,np.inf)) + #self.F_alpha_vals.append(f_alpha) + #self.alpha_vals.append(self.alpha) return np.array(F) def update_precon(self, x, F=None): @@ -1421,6 +1469,11 @@ def log(x, f=None): def residuals(x, *args): self.set_dofs(x) + #self.write_atoms_to_file() #comment out at some point + #if self.extended_far_field: + # mask = self.regionII|self.regionIII + #else: + # mask = self.regionII return self.get_forces(*args) def cg_objective(x): @@ -1650,9 +1703,9 @@ def arc_length_continuation(self, x0, x1, N=10, ds=0.01, ftol=1e-2, self.set_dofs(x2) try: if opt_method == 'krylov': - num_steps = self.optimize(ftol, max_steps, args=(x1, xdot1, ds), precon=precon, method=opt_method) + num_steps = self.optimize(ftol, max_steps, args=(x1, xdot1, ds), precon=precon, method=opt_method,verbose=2) elif opt_method == 'ode12r': - num_steps = self.optimize(ftol, max_steps, args=[x1, xdot1, ds], precon=precon, method=opt_method) + num_steps = self.optimize(ftol, max_steps, args=[x1, xdot1, ds], precon=precon, method=opt_method,verbose=2) print(f'Corrector converged in {num_steps}/{max_steps} steps') except NoConvergence: if ds < ds_min: @@ -1846,21 +1899,57 @@ def write_atoms_to_file(self, fname): crack_atoms.new_array('logabsftot', np.zeros(len(crack_atoms), dtype=float)) crack_atoms.new_array('falphacomponents',np.zeros(len(crack_atoms)),dtype =float) crack_atoms.new_array('logabsfalphacomp',np.zeros(len(crack_atoms)),dtype =float) + crack_atoms.new_array('exx', np.zeros(len(crack_atoms),dtype=float)) + crack_atoms.new_array('eyy',np.zeros(len(crack_atoms)),dtype =float) + crack_atoms.new_array('ezz',np.zeros(len(crack_atoms)),dtype =float) + crack_atoms.new_array('eyz',np.zeros(len(crack_atoms)),dtype =float) + crack_atoms.new_array('exz',np.zeros(len(crack_atoms)),dtype =float) + crack_atoms.new_array('exy',np.zeros(len(crack_atoms)),dtype =float) + + crack_atoms.new_array('ux', np.zeros(len(crack_atoms), dtype=float)) + crack_atoms.new_array('uy', np.zeros(len(crack_atoms), dtype=float)) + crack_atoms.new_array('uz', np.zeros(len(crack_atoms), dtype=float)) + fx = crack_atoms.arrays['fx'] fy = crack_atoms.arrays['fy'] fz = crack_atoms.arrays['fz'] + ux = crack_atoms.arrays['ux'] + uy = crack_atoms.arrays['uy'] + uz = crack_atoms.arrays['uz'] ftot = crack_atoms.arrays['ftot'] logabsftot = crack_atoms.arrays['logabsftot'] falphacomponents = crack_atoms.arrays['falphacomponents'] logabsfalphacomp = crack_atoms.arrays['logabsfalphacomp'] - - + store_strain=False + if store_strain: + exx = crack_atoms.arrays['exx'] + eyy = crack_atoms.arrays['eyy'] + ezz = crack_atoms.arrays['ezz'] + eyz = crack_atoms.arrays['eyz'] + exz = crack_atoms.arrays['exz'] + exy = crack_atoms.arrays['exy'] + + #get strains applied + A = np.transpose(self.crk.RotationMatrix) + E,R = self.crk.cb.evaluate_F_or_E(A,self.cryst,F_func=self.get_deformation_gradient, coordinates='cylind2D',k=self.k) + for i in range(len(crack_atoms)-1): + E[i,:,:] = np.transpose(A)@E[i,:,:]@A #transform back to lab frame + #store values of E + exx[0:len(crack_atoms)-1] = E[:,0,0] + eyy[0:len(crack_atoms)-1] = E[:,1,1] + ezz[0:len(crack_atoms)-1] = E[:,2,2] + eyz[0:len(crack_atoms)-1] = E[:,1,2] + exz[0:len(crack_atoms)-1] = E[:,0,2] + exy[0:len(crack_atoms)-1] = E[:,0,1] + #store other things fx[0:len(crack_atoms)-1] = (forces[:,0]) fy[0:len(crack_atoms)-1] = (forces[:,1]) fz[0:len(crack_atoms)-1] = (forces[:,2]) ftot[0:len(crack_atoms)-1] = (np.linalg.norm(forces,ord=2,axis=1)) - + ux[0:len(crack_atoms)-1][self.regionI] = (self.u[:,0]) + uy[0:len(crack_atoms)-1][self.regionI] = (self.u[:,1]) + uz[0:len(crack_atoms)-1][self.regionI] = (self.u[:,2]) mask = np.append(self.regionII,np.array([False],dtype=bool)) #extra false added as we have added alpha to array crack_tip_force_mask = self.regionII @@ -1877,7 +1966,50 @@ def write_atoms_to_file(self, fname): logabsftot[:] = np.log10(np.abs(ftot)) ase.io.write(fname+'.xyz',crack_atoms) - + def strain_err(self,cutoff,seperate_surface=False): + '''Function that returns the atomistic corrector strain error Dv for each atom using the norm of the difference + between the corrector on each atom and all those around it within some cutoff. Also has an option to return states + adjacent to the free surface of the crack seperately for comparison. + + Parameters + ---------- + cutoff : float + cutoff around each atom to use to find the strain error norm. + seperate_surface : bool + whether or not to return the surface atoms in a seperate array. + + Returns + ------- + r : array of atom radial distance from the centre of the crack system + + dv : norm strain error for each atom in r. + """ + + ''' + #want to get all neighbours in region I + I, J = neighbour_list('ij', self.atoms[self.regionI], cutoff) + #print(I) + #print(J) + v = self.u + dv = np.linalg.norm(v[I, :] - v[J, :], axis=1) + r = self.r[self.regionI][I] + mask = r<(self.rI-cutoff) + if seperate_surface: + mid_cell_x = self.cryst.cell.diagonal()[0] / 2.0 + mid_cell_y = self.cryst.cell.diagonal()[1] / 2.0 + I_positions = self.cryst.get_positions()[I] + x_criteria = ((I_positions[:,0]-mid_cell_x)<0.5) + y_criteria = ((I_positions[:,1]-mid_cell_y)<((1.5*self.cutoff)))&\ + ((I_positions[:,1]-mid_cell_y)>(-1.5*self.cutoff)) + surface_mask_full = np.logical_and(x_criteria,y_criteria) + bulk_mask_full = np.logical_not(surface_mask_full) + surface_mask = np.logical_and(surface_mask_full,mask) + bulk_mask = np.logical_and(bulk_mask_full,mask) + return r[surface_mask],dv[surface_mask],r[bulk_mask],dv[bulk_mask] + else: + return r[mask],dv[mask] + + def convergence_line_plot(self,num=0): def gen_mask(r,rval,dx,dr,cx,cy): #for a line going vertically up