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pyproject.toml
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pyproject.toml
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[build-system]
requires = [
"meson>=1.0.0",
"meson-python>=0.13.0",
"ninja",
"oldest-supported-numpy; python_version=='3.8'",
"numpy>=2.0.0; python_version>='3.9'"
]
build-backend = "mesonpy"
[project]
name = "matscipy"
description = "Generic Python Materials Science tools"
readme = "README.rst"
license = { file = "LICENSE" }
authors = [
{ name = "James Kermode", email = "[email protected]" },
{ name = "Lars Pastewka", email = "[email protected]" }
]
classifiers = [
"Development Status :: 5 - Production/Stable",
"Programming Language :: Python"
]
requires-python = ">=3.8.0"
dynamic = ["version"]
dependencies = [
"numpy>=1.16.0, <2.0.0",
"scipy>=1.2.3",
"ase>=3.23.0",
"packaging"
]
[project.optional-dependencies]
test = [
"pytest",
"pytest-subtests",
"pytest-timeout",
"matscipy[dislocation]",
"sympy"
]
dislocation = [
"nglview==3.0.8", # resolves https://github.com/libAtoms/matscipy/issues/222
"ovito",
"atomman"
]
docs = [
"matscipy[dislocation]",
"sphinx",
"myst_nb",
"numpydoc",
"sphinx_copybutton",
"sphinx_rtd_theme",
"sphinxcontrib-spelling",
"pydata-sphinx-theme",
"jupytext"
]
cli = [
"argcomplete"
]
all = [
"matscipy[test,docs,cli]"
]
# https://packaging.python.org/en/latest/specifications/pyproject-toml/#entry-points
[project.scripts]
# With setuptools, specifying entry points like this in setup.py
# ...
# entry_points={
# 'console_scripts': [
# 'c2d = matscipy.cli.electrochemistry.c2d:main [cli]',
# 'pnp = matscipy.cli.electrochemistry.pnp:main [cli]',
# 'stericify = matscipy.cli.electrochemistry.stericify:main [cli]'
# ],
# },
# ...
# resulted in optional CLI staging installed only if the extra [cli] had been
# explicitly requested, e.g. via
# pip install matscipy[cli]
# (see https://github.com/libAtoms/matscipy/blob/92dd490a3c2c71edc5d0018487afbee5f2273730/setup.py#L302-L319)
# With pyproject.toml and meson as build system, the console staging are
# always installed, even if they are specified as extra-dependent as done here.
# Generic
matscipy-rms = "matscipy.cli.diffusion.rms:main"
# Structure generation
matscipy-quench = "matscipy.cli.glasses.quench:main"
# Electrochemistry
matscipy-continuous2discrete = "matscipy.cli.electrochemistry.continuous2discrete:main"
matscipy-poisson-nernst-planck = "matscipy.cli.electrochemistry.poisson_nernst_planck_solver:main"
matscipy-stericify = "matscipy.cli.electrochemistry.stericify:main"
# Fracture mechanics
matscipy-quasistatic-crack = "matscipy.cli.fracture_mechanics.quasistatic_crack:main"
matscipy-sinclair-continuation = "matscipy.cli.fracture_mechanics.sinclair_continuation:main"
matscipy-sinclair-crack = "matscipy.cli.fracture_mechanics.sinclair_crack:main"
# Interatomic potentials
matscipy-average-eam-potential = "matscipy.cli.calculators.average_eam_potential:main"
[project.urls]
documentation = "http://libatoms.github.io/matscipy/"
repository = "https://github.com/libAtoms/matscipy"
changelog = "https://github.com/libAtoms/matscipy/blob/master/ChangeLog.md"