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window.py
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"""
Simple GUI for Quantum ESPRESSO
"""
from PyQt5.QtWidgets import (QApplication, QCheckBox, QComboBox, QDialog,
QDialogButtonBox, QFormLayout, QGridLayout, QGroupBox, QHBoxLayout,
QLabel, QLineEdit, QMenu, QMenuBar, QPushButton, QScrollArea, QSpinBox,
QTextEdit, QVBoxLayout, QWidget, QPlainTextEdit )
from PyQt5.QtCore import (pyqtSlot)
from PyQt5.QtCore import (Qt)
import sys
class Dialog(QDialog):
def __init__(self, input_file):
super(Dialog, self).__init__()
self.input_file = input_file
self.central_widget = QWidget()
self.setWindowTitle("Quantum ESPRESSO Input Form")
self.main_layout = QVBoxLayout(self.central_widget)
#list of all associated group boxes
self.group_boxes = []
#inside of the main layout is a scroll area
self.scroll_area = QScrollArea(self.central_widget)
self.scroll_area.setWidgetResizable(True)
self.main_layout.addWidget(self.scroll_area)
#inside of the scroll area is another widget that will contain everything else
self.boxes_widget = QWidget()
self.boxes_layout = QVBoxLayout(self.boxes_widget)
#create the box for basic information
basic_box = self.create_box('basic')
self.boxes_layout.addWidget(basic_box)
self.scroll_area.setWidget(self.boxes_widget)
self.setLayout(self.main_layout)
#set the dimensions of the form
# self.setGeometry(10,10,500,500)
def create_box(self,group_name):
group_box = InputBox(group_name)
group_box.initialize_widgets()
group_box.setLayout(group_box.layout)
self.group_boxes.append(group_box)
self.boxes_layout.addWidget(group_box)
group_box.update_visibility()
#if the new group box is not visible, create the next one
if not group_box.shown:
self.create_box(group_box.next_group_box)
return group_box
def on_window_update(self):
#print("Window Updating")
for group_box in self.group_boxes:
group_box.update_layout()
#not included:
#nat
#ntyp
#london, xdm
#ortho_para
#probably shouldn't include:
#title
#space_group, uniqueb, origin_choice, rhombohedral
#ion_positions
#not sure where to place:
#no_t_rev
#force_symmorphic
#use_all_frac
#one_atom_occupations
#q2sigma, ecfixed, qcutz
class InputBox(QGroupBox):
"""
This class represents a collection of input widgets that
correspond to a single type of input parameter
"""
def __init__(self, group_name):
self.group_name = group_name
self.label = self.group_name + " Information"
super(QGroupBox, self).__init__(self.label)
self.layout = QFormLayout()
self.layout.setFormAlignment(Qt.AlignLeft)
#self.layout.setSpacing(0)
self.widgets = []
self.input_file = input_file
#conditions under which this group box should be shown
self.show_conditions = []
self.shown = True
def initialize_widgets(self):
"""
Add GUI elements for each of the input parameters associated with self.group_name
"""
#for w in self.widgets:
# self.layout.removeWidget(w)
#reset any widgets
#NOTE: need to check whether this clears memory correctly
#self.widgets = []
#self.layout = QFormLayout()
#start with a fresh layout
# self.clear_layout()
#print("start of initialize_widgets")
#print(self.window())
if self.group_name == 'basic':
self.create_basic_box()
elif self.group_name == 'cell':
self.create_cell_box()
elif self.group_name == 'hubbard':
self.create_hubbard_box()
self.show_conditions.append( [ ["GUI_exx_corr","==","dft+u"],
"or", ["GUI_exx_corr","==","dft+u+j"] ] )
elif self.group_name == 'system':
self.create_system_box()
elif self.group_name == 'vdw':
self.create_vdw_box()
self.show_conditions.append( [ [ ["vdw_corr","==","grimme-d2"], "or",
["vdw_corr","==","tkatchenko-scheffler"] ], "or",
["vdw_corr","==","xdm"] ])
elif self.group_name == 'md':
self.create_md_box()
self.show_conditions.append( ["calculation","==","md"] )
elif self.group_name == 'relaxation':
self.create_ions_box()
self.show_conditions.append( ["calculation","==","relax"] )
elif self.group_name == 'cell dynamics':
self.create_celld_box()
self.show_conditions.append( [ [ ["calculation","==","relax"], "and",
["GUI_variable_cell","==",2] ], "or",
[ ["calculation","==","md"], "and",
["GUI_variable_cell","==",2] ] ] )
elif self.group_name == 'magnetization':
self.create_magnetization_box()
self.show_conditions.append( [ ["nspin","==","2"],
"or", ["nspin","==","4"] ] )
elif self.group_name == 'noncollinear':
self.create_noncollinear_box()
self.show_conditions.append( ["nspin","==","4"] )
elif self.group_name == 'efield':
self.create_efield_box()
self.show_conditions.append( [ ["GUI_efield_type","==","tefield"],
"or", ["GUI_efield_type","==","lefield"] ] )
elif self.group_name == 'monopole':
self.create_monopole_box()
self.show_conditions.append( ["GUI_charge_type","==","monopole"] )
elif self.group_name == 'kpoint':
self.create_kpoint_box()
elif self.group_name == 'electrons':
self.create_electrons_box()
elif self.group_name == 'print':
self.create_print_box()
else:
raise LookupError('Group name not recognized: ' + str(self.group_name))
self.apply_layout()
self.update_layout()
#print("end of initialize_widgets")
#print(self.window())
def update_visibility(self):
#if this group should not be shown, hide it and then initialize the next box
should_show = self.check_show_conditions(self)
if should_show:
self.setVisible(True)
self.shown = True
else:
self.setVisible(False)
self.shown = False
#self.window().create_box(self.next_group_box)
def apply_layout(self):
for w in self.widgets:
try:
if w.label:
self.layout.addRow( w.label, w.widget )
else:
self.layout.addRow( w.widget )
except AttributeError: #legacy code - delete when possible
try: #check if the widget has a label
self.layout.addRow( w.label, w)
except AttributeError:
self.layout.addRow( w )
w.shown = True
def clear_layout(self):
"""
Remove all objects from layout
"""
for i in reversed( range( self.layout.count() ) ):
w = self.layout.itemAt(i).widget()
self.layout.removeWidget( w )
#w.setParent( None )
w.deleteLater()
self.widgets = []
def update_layout(self):
self.update_visibility()
for w in self.widgets:
should_show = self.check_show_conditions(w)
if should_show and not w.shown:
w.set_visible(True)
elif not should_show and w.shown:
w.set_visible(False)
def check_show_conditions(self, widget):
show = True
for condition in widget.show_conditions:
if condition[0] == "no_next_box": #show only if the next group box has not been initialized
if self.window() is not self: #confirm that the group_box has been initialized
for box in self.window().group_boxes:
if box.group_name == self.next_group_box:
show = False
else:
if self.evaluate_condition(condition) == False:
show = False
return show
def evaluate_condition(self, condition):
try:
#evaluate this condition
try:
input = input_file.inputs[ condition[0] ]
except KeyError:
input = None
if condition[1] == "==":
if input == condition[2]:
return True
else:
return False
elif condition[1] == "!=":
if input == condition[2]:
return False
else:
return True
except TypeError: #the condition must be a list of conditions
#evaluate each condition in the list
c1 = self.evaluate_condition(condition[0])
c2 = self.evaluate_condition(condition[2])
if condition[1] == "or":
#print("HERE: " + str(c1) + " " + str(c2) + " " + str(c1 or c2))
return (c1 or c2)
elif condition[1] == "and":
return (c1 and c2)
def create_basic_box(self):
group_box = self
#title
# widget = InputText( group_box, input_name="title" )
# widget.label = QLabel("Title:")
# widget.setToolTip('Enter a title for the calculation.\nThis has no impact on the results.')
# widget.textChanged.connect( widget.on_text_changed )
# self.widgets.append(widget)
#calculation
widget = InputField( group_box, "combo", label_name = "Calculation:", input_name = "calculation")
widget.add_combo_choice( "SCF (Self-Consistent Field)", "scf" )
widget.add_combo_choice( "NSCF (Non-Self-Consistent Field)", "nscf" ) #replace with maximum_iterations?
widget.add_combo_choice( "Bands", "bands" ) #how is this different from NSCF?
widget.add_combo_choice( "Geometry Relaxation", "relax" ) #note: includes vc-relax
widget.add_combo_choice( "Molecular Dynamics", "md" ) #note: includes vc-md
#GUI_charge_type
widget = InputField( group_box, "combo", label_name = "Charge Type:", input_name = "GUI_charge_type")
widget.add_combo_choice( "Neutral", "neutral" )
widget.add_combo_choice( "Charged (Counter With Homogenous Background)", "homogeneous" )
widget.add_combo_choice( "Charged (Counter With Charged Plate)", "monopole" )
#tot_charge
widget = InputField( group_box, "text", label_name = "System Charge:", input_name = "tot_charge")
widget.show_conditions.append( ["GUI_charge_type","!=","neutral"] )
#GUI_exx_corr (custom)
widget = InputField( group_box, "combo", label_name = "Exchange Correction:", input_name = "GUI_exx_corr")
widget.add_combo_choice( "None", "none" )
widget.add_combo_choice( "LDA+U", "dft+u" )
widget.add_combo_choice( "LDA+U+J", "dft+u+j" )
widget.add_combo_choice( "Hybrid Functional", "hybrid" )
#vdw_corr
widget = InputField( group_box, "combo", label_name = "Van der Waals Correction:", input_name = "vdw_corr")
widget.add_combo_choice( "None", "none" )
widget.add_combo_choice( "Grimme-D2", "grimme-d2" )
widget.add_combo_choice( "Tkatchenko-Scheffler", "tkatchenko-scheffler" )
widget.add_combo_choice( "XDM", "xdm" )
#nspin
widget = InputField( group_box, "combo", label_name = "Spin Polarization:", input_name = "nspin")
widget.add_combo_choice( "None", "1" )
widget.add_combo_choice( "Spin-Polarized", "2" )
widget.add_combo_choice( "Noncollinear Spin-Polarized", "4" )
#GUI_efield_type
widget = InputField( group_box, "combo", label_name = "Electric Field:", input_name = "GUI_efield_type")
widget.add_combo_choice( "None", "none" )
widget.add_combo_choice( "Saw-Like", "tefield" )
widget.add_combo_choice( "Homogeneous", "lefield" )
#widget = InputField( group_box, "button", label_name = " ", input_name = "Next")
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'cell'
#--------------------------------------------------------#
# Cell Inputs
#--------------------------------------------------------#
def create_cell_box(self):
group_box = self
#ibrav
widget = InputField( group_box, "combo", label_name = "Lattice Type:", input_name = "ibrav")
widget.add_combo_choice( "Custom", "0" )
widget.add_combo_choice( "Simple Cubic", "1" )
widget.add_combo_choice( "Face-Centered Cubic", "2" )
widget.add_combo_choice( "Body-Centered Cubic", "3" )
widget.add_combo_choice( "Hexagonal and Trigonal P", "4" )
widget.add_combo_choice( "Trigonal R, 3-fold axis c", "5" )
widget.add_combo_choice( "Trigonal R, 3-fold axis <111>", "-5" )
widget.add_combo_choice( "Tetragonal P", "6" )
widget.add_combo_choice( "Tetragonal I", "7" )
widget.add_combo_choice( "Orthorhombic P", "8" )
widget.add_combo_choice( "Base-Centered Orthorhombic", "9" )
widget.add_combo_choice( "Face-Centered Orthorhombic", "10" )
widget.add_combo_choice( "Body-Centered Orthorhombic", "11" )
widget.add_combo_choice( "Monoclinic P, unique axis c", "12" )
widget.add_combo_choice( "Monoclinic P, unique axis b", "-12" )
widget.add_combo_choice( "Base-Centered Monoclinic", "13" )
widget.add_combo_choice( "Triclinic", "14" )
#GUI_lattice_vector
widget = InputField( group_box, "plain_text", label_name = "Lattice Vector:", input_name = "GUI_lattice_vector")
widget.widget.setMaximumHeight(60)
#v1
#widget = InputField( group_box, "text", label_name = "v1:", input_name = "v1")
#v2
#widget = InputField( group_box, "text", label_name = "v2:", input_name = "v2")
#v3
#widget = InputField( group_box, "text", label_name = "v3:", input_name = "v3")
#GUI_variable_cell
widget = InputField( group_box, "check", label_name = "Cell Relaxation:", input_name = "GUI_variable_cell")
widget.show_conditions.append( ["calculation","==","relax"] )
#GUI_variable_cell
widget = InputField( group_box, "check", label_name = "Cell Dynamics:", input_name = "GUI_variable_cell")
widget.show_conditions.append( ["calculation","==","md"] )
#assume_isolated
widget = InputField( group_box, "combo", label_name = "Cell Periodicity:", input_name = "assume_isolated")
widget.add_combo_choice( "Periodic", "none" )
widget.add_combo_choice( "ESM (Effective Screening Medium)", "esm" )
widget.add_combo_choice( "Vacuum (Makov-Payne Method)", "makov-payne" )
widget.add_combo_choice( "Vacuum (Martyna-Tuckerman Method)", "martyna-tuckerman" )
#esm_bc
widget = InputField( group_box, "combo", label_name = "ESM Boundary Conditions:", input_name = "esm_bc")
widget.add_combo_choice( "Periodic", "pbc" )
widget.add_combo_choice( "Vacuum-Slab-Vacuum", "bc1" )
widget.add_combo_choice( "Metal-Slab-Metal", "bc2" )
widget.add_combo_choice( "Vacuum-Slab-Metal", "bc3" )
widget.show_conditions.append( ["assume_isolated","==","esm"] )
#esm_w
widget = InputField( group_box, "text", label_name = "Effective Screening Region Offset:", input_name = "esm_w")
widget.show_conditions.append( ["assume_isolated","==","esm"] )
#esm_efield
widget = InputField( group_box, "text", label_name = "ESM Electric Field (Ry/a.u.):", input_name = "esm_efield")
widget.show_conditions.append( ["assume_isolated","==","esm"] )
widget.show_conditions.append( ["esm_bc","==","bc2"] )
#esm_nfit
widget = InputField( group_box, "text", label_name = "Number of ESM Grid Points:", input_name = "esm_nfit")
widget.show_conditions.append( ["assume_isolated","==","esm"] )
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'cell dynamics'
#--------------------------------------------------------#
# Cell Dynamics Inputs
#--------------------------------------------------------#
def create_celld_box(self):
group_box = self
#cell_dynamics
widget = InputField( group_box, "combo", label_name = "cell_dynamics:", input_name = "cell_dynamics")
widget.add_combo_choice( "none", "none" )
widget.add_combo_choice( "sd", "sd" )
widget.add_combo_choice( "damp-pr", "damp-pr" )
widget.add_combo_choice( "damp-w", "damp-w" )
widget.add_combo_choice( "bfgs", "bfgs" )
widget.add_combo_choice( "none", "none" )
widget.add_combo_choice( "pr", "pr" )
widget.add_combo_choice( "w", "w" )
#press
widget = InputField( group_box, "text", label_name = "press:", input_name = "press")
#wmass
widget = InputField( group_box, "text", label_name = "wmass:", input_name = "wmass")
#cell_factor
widget = InputField( group_box, "text", label_name = "cell_factor:", input_name = "cell_factor")
#press_conv_thr
widget = InputField( group_box, "text", label_name = "press_conv_thr:", input_name = "press_conv_thr")
#cell_dofree
widget = InputField( group_box, "combo", label_name = "cell_dofree:", input_name = "cell_dofree")
widget.add_combo_choice( "all", "all" )
widget.add_combo_choice( "x", "x" )
widget.add_combo_choice( "y", "y" )
widget.add_combo_choice( "z", "z" )
widget.add_combo_choice( "xy", "xy" )
widget.add_combo_choice( "xz", "xz" )
widget.add_combo_choice( "yz", "yz" )
widget.add_combo_choice( "xyz", "xyz" )
widget.add_combo_choice( "shape", "shape" )
widget.add_combo_choice( "volume", "volume" )
widget.add_combo_choice( "2Dxy", "2Dxy" )
widget.add_combo_choice( "2Dshape", "2Dshape" )
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'system'
#--------------------------------------------------------#
# System Inputs
#--------------------------------------------------------#
def create_system_box(self):
group_box = self
#ecutwfc
widget = InputField( group_box, "text", label_name = "ecutwfc:", input_name = "ecutwfc")
#input_dft
widget = InputField( group_box, "combo", label_name = "DFT Functional:", input_name = "input_dft")
widget.add_combo_choice( "BLYP", "blyp" )
widget.add_combo_choice( "PBE", "pbe" )
widget.add_combo_choice( "PBE0", "pbe0" )
widget.add_combo_choice( "HSE", "hse" )
widget.show_conditions.append( ["GUI_exx_corr","==","hybrid"] )
#etot_conv_thr
widget = InputField( group_box, "text", label_name = "Energy Convergence:", input_name = "etot_conv_thr")
#forc_conv_thr
widget = InputField( group_box, "text", label_name = "Force Convergence:", input_name = "forc_conv_thr")
widget.show_conditions.append( ["calculation","==","relax"] )
#nstep
widget = InputField( group_box, "text", label_name = "Maximum Relaxation Steps:", input_name = "nstep")
widget.show_conditions.append( ["calculation","==","relax"] )
#nstep
widget = InputField( group_box, "text", label_name = "Number of Timesteps:", input_name = "nstep")
widget.show_conditions.append( ["calculation","==","md"] )
#nbnd
widget = InputField( group_box, "text", label_name = "Number of Bands:", input_name = "nbnd")
#ecutrho
widget = InputField( group_box, "text", label_name = "ecutrho:", input_name = "ecutrho")
#nr1, nr2, and nr3
#nr1s, nr2s, and nr3s
#occupations
widget = InputField( group_box, "combo", label_name = "occupations:", input_name = "occupations")
widget.add_combo_choice( "Gaussian Smearing", "smearing" )
widget.add_combo_choice( "Tetrahedron (Bloechl Method)", "tetrahedra" )
widget.add_combo_choice( "Tetrahedron (Linear Method)", "tetrahedra_lin" )
widget.add_combo_choice( "Tetrahedron (Kawamura Method)", "tetrahedra_opt" )
widget.add_combo_choice( "Fixed", "fixed" )
widget.add_combo_choice( "Custom", "from_input" )
#NOTE: for occupations, default to 'smearing', unless doing DOS or phonons, in which case use 'tetrahedra_opt' - the Kawamura Method
#smearing
widget = InputField( group_box, "combo", label_name = "Smearing Method:", input_name = "smearing")
widget.add_combo_choice( "Ordinary Gaussian", "gaussian" )
widget.add_combo_choice( "Methfessel-Paxton", "methfessel-paxton" )
widget.add_combo_choice( "Marzari-Vanderbilt", "marzari-vanderbilt" )
widget.add_combo_choice( "Fermi-Dirac", "Fermi-Dirac" )
widget.show_conditions.append( ["occupations","==","smearing"] )
#NOTE: default to Marzari-Vanderbilt 'cold smearing'
#degauss
widget = InputField( group_box, "text", label_name = "degauss:", input_name = "degauss")
widget.show_conditions.append( ["occupations","==","smearing"] )
#NOTE: degauss has suggested values of 0.06-0.10 Ry
#exx_fraction
widget = InputField( group_box, "text", label_name = "exx_fraction:", input_name = "exx_fraction")
widget.show_conditions.append( ["GUI_exx_corr","==","hybrid"] )
#ecutfock
widget = InputField( group_box, "text", label_name = "ecutfock:", input_name = "ecutfock")
widget.show_conditions.append( ["GUI_exx_corr","==","hybrid"] )
#screening_parameter
widget = InputField( group_box, "text", label_name = "screening_parameter:", input_name = "screening_parameter")
widget.show_conditions.append( ["GUI_exx_corr","==","hybrid"] )
#exxdiv_treatment
widget = InputField( group_box, "text", label_name = "exxdiv_treatment:", input_name = "exxdiv_treatment")
widget.show_conditions.append( ["GUI_exx_corr","==","hybrid"] )
#x_gamma_extrapolation
widget = InputField( group_box, "text", label_name = "x_gamma_extrapolation:", input_name = "x_gamma_extrapolation")
widget.show_conditions.append( ["GUI_exx_corr","==","hybrid"] )
#ecutvcut
widget = InputField( group_box, "text", label_name = "ecutvcut:", input_name = "ecutvcut")
widget.show_conditions.append( ["GUI_exx_corr","==","hybrid"] )
#nqx1, nqx2, nqx3
widget = InputField( group_box, "text", label_name = "nqx1, nqx2, nqx3:", input_name = "nqx1")
widget.show_conditions.append( ["GUI_exx_corr","==","hybrid"] )
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'hubbard'
#--------------------------------------------------------#
# Hubbard Inputs
#--------------------------------------------------------#
def create_hubbard_box(self):
group_box = self
#lda_plus_u
widget = InputField( group_box, "check", label_name = "DFT+U:", input_name = "lda_plus_u")
#NOTE: Instead of having a checkbox, just turn DFT+U on if a non-zero U is applied to any species
#lda_plus_u_kind
widget = InputField( group_box, "check", label_name = "DFT+U+J:", input_name = "lda_plus_u_kind")
#NOTE: Instead of having a checkbox, just turn DFT+U+J on if a non-zero J is applied to any species
#U_projection_type
widget = InputField( group_box, "combo", label_name = "U Projection Type:", input_name = "U_projection_type")
widget.add_combo_choice( "Atomic", "atomic" )
widget.add_combo_choice( "Ortho-Atomic", "ortho-atomic" )
widget.add_combo_choice( "Norm-Atomic", "norm-atomic" )
widget.add_combo_choice( "File", "file" )
widget.add_combo_choice( "Pseudo", "pseudo" )
#starting_ns_eigenvalue(m,ispin,l)
widget = InputField( group_box, "text", label_name = "starting_ns_eigenvalue:", input_name = "starting_ns_eigenvalue")
#--------------------------------------------------------#
# Per-species information
#--------------------------------------------------------#
#Hubbard_U
widget = InputField( group_box, "text", label_name = "U:", input_name = "U")
#Hubbard_J0
widget = InputField( group_box, "text", label_name = "J0:", input_name = "J0")
#Hubbard_alpha
widget = InputField( group_box, "text", label_name = "alpha:", input_name = "alpha")
#Hubbard_beta
widget = InputField( group_box, "text", label_name = "beta:", input_name = "beta")
#Hubbard_J
widget = InputField( group_box, "text", label_name = "J:", input_name = "J")
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'vdw'
#--------------------------------------------------------#
# VdW Inputs
#--------------------------------------------------------#
def create_vdw_box(self):
group_box = self
#london_rcut
widget = InputField( group_box, "text", label_name = "london_rcut:", input_name = "london_rcut")
#ts_vdw_econv_thr
widget = InputField( group_box, "text", label_name = "ts_vdw_econv_thr:", input_name = "ts_vdw_econv_thr")
#ts_vdw_isolated
widget = InputField( group_box, "text", label_name = "ts_vdw_isolated:", input_name = "ts_vdw_isolated")
#london_s6
widget = InputField( group_box, "text", label_name = "london_s6:", input_name = "london_s6")
#xdm_a1
widget = InputField( group_box, "text", label_name = "xdm_a1:", input_name = "xdm_a1")
#xdm_a2
widget = InputField( group_box, "text", label_name = "xdm_a2:", input_name = "xdm_a2")
#--------------------------------------------------------#
# Per-species information
#--------------------------------------------------------#
#london_c6
widget = InputField( group_box, "text", label_name = "london_c6:", input_name = "london_c6")
#london_rvdw
widget = InputField( group_box, "text", label_name = "london_rvdw:", input_name = "london_rvdw")
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'md'
#--------------------------------------------------------#
# MD Inputs
#--------------------------------------------------------#
def create_md_box(self):
group_box = self
#dt
widget = InputField( group_box, "text", label_name = "Timestep:", input_name = "dt")
#ion_dynamics
widget = InputField( group_box, "combo", label_name = "ion_dynamics:", input_name = "ion_dynamics")
widget.add_combo_choice( "verlet", "verlet" )
widget.add_combo_choice( "langevin", "langevin" )
widget.add_combo_choice( "langevin-smc", "langevin-smc" )
widget.show_conditions.append( ["GUI_variable_cell","==",0] )
#ion_dynamics
widget = InputField( group_box, "combo", label_name = "ion_dynamics:", input_name = "ion_dynamics")
widget.add_combo_choice( "beeman", "beeman" )
widget.show_conditions.append( ["GUI_variable_cell","==",2] )
#pot_extrapolation
widget = InputField( group_box, "combo", label_name = "Potential Extrapolation:", input_name = "pot_extrapolation")
widget.add_combo_choice( "None", "none" )
widget.add_combo_choice( "Atomic", "atomic" )
widget.add_combo_choice( "First-Order", "first_order" )
widget.add_combo_choice( "Second-Order", "first_order" )
#wfc_extrapolation
widget = InputField( group_box, "combo", label_name = "Wavefunction Extrapolation:", input_name = "wfc_extrapolation")
widget.add_combo_choice( "None", "none" )
widget.add_combo_choice( "First-Order", "first_order" )
widget.add_combo_choice( "Second-Order", "first_order" )
#remove_rigid_rot
widget = InputField( group_box, "check", label_name = "remove_rigid_rot:", input_name = "remove_rigid_rot")
widget.show_conditions.append( ["assume_isolated","!=","none"] )
#ion_temperature
widget = InputField( group_box, "combo", label_name = "ion_temperature:", input_name = "ion_temperature")
widget.add_combo_choice( "rescaling", "rescaling" )
widget.add_combo_choice( "rescale-v", "rescale-v" )
widget.add_combo_choice( "rescale-T", "rescale-T" )
widget.add_combo_choice( "reduce-T", "reduce-T" )
widget.add_combo_choice( "berendsen", "berendsen" )
widget.add_combo_choice( "andersen", "andersen" )
widget.add_combo_choice( "initial", "initial" )
widget.add_combo_choice( "not_controlled", "not_controlled" )
#tempw
widget = InputField( group_box, "text", label_name = "tempw:", input_name = "tempw")
#tolp
widget = InputField( group_box, "text", label_name = "tolp:", input_name = "tolp")
#delta_t
widget = InputField( group_box, "text", label_name = "delta_t:", input_name = "delta_t")
#nraise
widget = InputField( group_box, "text", label_name = "nraise:", input_name = "nraise")
#refold_pos
widget = InputField( group_box, "check", label_name = "refold_pos:", input_name = "refold_pos")
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'relaxation'
#--------------------------------------------------------#
# Ions Inputs NOTE: ONLY FOR RELAXATION CALCULATIONS
#--------------------------------------------------------#
def create_ions_box(self):
group_box = self
#ion_dynamics
widget = InputField( group_box, "combo", label_name = "ion_dynamics:", input_name = "ion_dynamics")
widget.add_combo_choice( "bfgs", "bfgs" )
widget.add_combo_choice( "damp", "damp" )
#ion_positions
# widget = InputField( group_box, "combo", label_name = "ion_positions:", input_name = "ion_positions")
# widget.add_combo_choice( "default", "default" )
# widget.add_combo_choice( "from_input", "from_input" )
#pot_extrapolation
widget = InputField( group_box, "combo", label_name = "Potential Extrapolation:", input_name = "pot_extrapolation")
widget.add_combo_choice( "None", "none" )
widget.add_combo_choice( "Atomic", "atomic" )
widget.add_combo_choice( "First-Order", "first_order" )
widget.add_combo_choice( "Second-Order", "first_order" )
#wfc_extrapolation
widget = InputField( group_box, "combo", label_name = "Wavefunction Extrapolation:", input_name = "wfc_extrapolation")
widget.add_combo_choice( "None", "none" )
widget.add_combo_choice( "First-Order", "first_order" )
widget.add_combo_choice( "Second-Order", "first_order" )
#remove_rigid_rot
widget = InputField( group_box, "check", label_name = "remove_rigid_rot:", input_name = "remove_rigid_rot")
widget.show_conditions.append( ["assume_isolated","!=","none"] )
#upscale
widget = InputField( group_box, "text", label_name = "upscale:", input_name = "upscale")
#bfgs_ndim
widget = InputField( group_box, "text", label_name = "bfgs_ndim:", input_name = "bfgs_ndim")
#trust_radius_min
widget = InputField( group_box, "text", label_name = "trust_radius_min:", input_name = "trust_radius_min")
#trust_radius_ini
widget = InputField( group_box, "text", label_name = "trust_radius_ini:", input_name = "trust_radius_ini")
#w_1
widget = InputField( group_box, "text", label_name = "w_1:", input_name = "w_1")
#w_2
widget = InputField( group_box, "text", label_name = "w_2:", input_name = "w_2")
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'magnetization'
#--------------------------------------------------------#
# Magnetization Inputs
#--------------------------------------------------------#
def create_magnetization_box(self):
group_box = self
#tot_magnetization
widget = InputField( group_box, "text", label_name = "tot_magnetization:", input_name = "tot_magnetization")
#starting_spin_angle
widget = InputField( group_box, "check", label_name = "starting_spin_angle:", input_name = "starting_spin_angle")
#constrainted_magnetization
widget = InputField( group_box, "combo", label_name = "Magnetization Constraint:", input_name = "constrained_magnetization")
widget.add_combo_choice( "None", "none" )
widget.add_combo_choice( "Total", "total" )
widget.add_combo_choice( "Atomic", "atomic" )
widget.add_combo_choice( "Total Direction", "total_direction" )
widget.add_combo_choice( "Atomic Direction", "atomic_direction" )
#fixed_magnetization
widget = InputField( group_box, "text", label_name = "fixed_magnetization:", input_name = "fixed_magnetization")
#lambda
widget = InputField( group_box, "text", label_name = "lambda:", input_name = "lambda")
#report
widget = InputField( group_box, "text", label_name = "report:", input_name = "report")
#--------------------------------------------------------#
# Per-species information
#--------------------------------------------------------#
#starting_magnetization
widget = InputField( group_box, "text", label_name = "starting_magnetization:", input_name = "starting_magnetization")
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'noncollinear'
#--------------------------------------------------------#
# Noncollinear Inputs
#--------------------------------------------------------#
def create_noncollinear_box(self):
group_box = self
#lspinorb
widget = InputField( group_box, "check", label_name = "lspinorb:", input_name = "lspinorb")
#--------------------------------------------------------#
# Per-species information
#--------------------------------------------------------#
#angle1
widget = InputField( group_box, "text", label_name = "angle1:", input_name = "angle1")
#angle2
widget = InputField( group_box, "text", label_name = "angle2:", input_name = "angle2")
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'efield'
#--------------------------------------------------------#
# Electric Field Inputs
#--------------------------------------------------------#
def create_efield_box(self):
group_box = self
#tefield
widget = InputField( group_box, "check", label_name = "Saw-Like Electric Field:", input_name = "tefield")
#edir
widget = InputField( group_box, "text", label_name = "edir:", input_name = "edir")
#emaxpos
widget = InputField( group_box, "text", label_name = "emaxpos:", input_name = "emaxpos")
#eopreg
widget = InputField( group_box, "text", label_name = "eopreg:", input_name = "eopreg")
#eamp
widget = InputField( group_box, "text", label_name = "eamp:", input_name = "eamp")
#dipfield
widget = InputField( group_box, "check", label_name = "Dipole Correction:", input_name = "dipfield")
#lefield
widget = InputField( group_box, "check", label_name = "Homogeneous Electric Field:", input_name = "lefield")
#efield
widget = InputField( group_box, "text", label_name = "efield:", input_name = "efield")
#efield_cart(3)
widget = InputField( group_box, "text", label_name = "efield_cart:", input_name = "efield_cart")
#efield_phase
widget = InputField( group_box, "combo", label_name = "efield_phase:", input_name = "efield_phase")
widget.add_combo_choice( "Read", "read" )
widget.add_combo_choice( "Write", "write" )
widget.add_combo_choice( "None", "none" )
#nberrycyc
widget = InputField( group_box, "text", label_name = "nberrycyc:", input_name = "nberrycyc")
#lorbm
widget = InputField( group_box, "check", label_name = "lorbm:", input_name = "lorbm")
#lberry
widget = InputField( group_box, "check", label_name = "lberry:", input_name = "lberry")
#gdir
widget = InputField( group_box, "combo", label_name = "gdir:", input_name = "gdir")
widget.add_combo_choice( "First Reciprocal Lattice Vector", "1" )
widget.add_combo_choice( "First Reciprocal Lattice Vector", "2" )
widget.add_combo_choice( "First Reciprocal Lattice Vector", "3" )
#nppstr
widget = InputField( group_box, "text", label_name = "nppstr:", input_name = "nppstr")
#lfcpopt
widget = InputField( group_box, "check", label_name = "lfcpopt:", input_name = "lfcpopt")
#fcp_mu
widget = InputField( group_box, "text", label_name = "fcp_mu:", input_name = "fcp_mu")
widget = InputField( group_box, "button", input_name = "Next")
widget.show_conditions.append( ["no_next_box"] )
group_box.next_group_box = 'monopole'
#--------------------------------------------------------#
# Monopole Inputs
#--------------------------------------------------------#
def create_monopole_box(self):
group_box = self
#monopole
widget = InputField( group_box, "check", label_name = "monopole:", input_name = "monopole")
#zmon
widget = InputField( group_box, "text", label_name = "zmon:", input_name = "zmon")
#realxz
widget = InputField( group_box, "check", label_name = "realxz:", input_name = "realxz")