def test_initial_setting_wo_options(self):
actual = parse_args(["is"])
d = get_default_args(DefectInitialSetting.from_basic_settings)
d.update(get_default_args(Supercells))
# func is a pointer so need to point the same address.
expected = Namespace(poscar="POSCAR",
matrix=None,
isotropy_criterion=d["criterion"],
min_num_atoms=d["min_num_atoms"],
max_num_atoms=d["max_num_atoms"],
conventional_base=True,
most_isotropic=False,
rhombohedral_angle=d["rhombohedral_angle"],
supercell_set=False,
dopants=d["dopants"],
antisite=True,
en_diff=d["en_diff"],
included=d["included"],
excluded=d["excluded"],
displacement_distance=d["displacement_distance"],
interstitials=d["interstitial_sites"],
complex_defect_names=d["complex_defect_names"],
print_dopant=None,
func=actual.func,
**symprec_args)
self.assertEqual(expected, actual)
def test_complex_defects_w_options(self):
actual = parse_args([
"cd",
"--yaml",
"a",
"--dposcar",
"b",
"--defect_in",
"c",
"--removed_atom_indices",
"1",
"--inserted_elements",
"H",
"--inserted_coords",
"0.1",
"0.2",
"--name",
"d",
"--extreme_charge_state",
"100",
"--annotation",
"e",
"--defect_symprec",
"1.1",
"--angle_tolerance",
"2.1",
])
d = get_default_args(ComplexDefects.add_defect)
d.update(get_default_args(ComplexDefects.from_files))
# func is a pointer so need to point the same address.
expected = Namespace(
yaml="a",
dposcar="b",
defect_in="c",
removed_atom_indices=[1],
inserted_elements=["H"],
inserted_coords=[0.1, 0.2],
name="d",
extreme_charge_state=100,
annotation="e",
defect_symprec=1.1,
angle_tolerance=2.1,
func=actual.func,
)
self.assertEqual(expected, actual)
def test_interstitial_wo_options(self):
actual = parse_args(["i"])
d = get_default_args(InterstitialSiteSet.add_sites)
d.update(get_default_args(InterstitialSiteSet.from_files))
d.update(get_default_args(interstitials_from_charge_density))
# func is a pointer so need to point the same address.
expected = Namespace(yaml=d["yaml_filename"],
uposcar=d["uposcar"],
defect_in="defect.in",
interstitial_coords=None,
site_name=None,
radius=d["vicinage_radius"],
interstitial_symprec=d["interstitial_symprec"],
method=d["method"],
chgcar=None,
func=actual.func,
**defect_prec_args)
self.assertEqual(expected, actual)
def test_complex_defects_wo_options(self):
actual = parse_args(["cd"])
d = get_default_args(ComplexDefects.add_defect)
d.update(get_default_args(ComplexDefects.from_files))
# func is a pointer so need to point the same address.
expected = Namespace(
yaml=d["yaml_filename"],
dposcar=d["dposcar"],
defect_in="defect.in",
removed_atom_indices=None,
inserted_elements=None,
inserted_coords=None,
name=None,
extreme_charge_state=None,
annotation=None,
func=actual.func,
**defect_prec_args,
)
self.assertEqual(expected, actual)
def test_local_structure_wo_options(self):
actual = parse_args(["ls"])
d = get_default_args(defect_structure_matcher)
expected = Namespace(
show_all=False,
compare_structure=False,
site_tolerance=d["site_tolerance"],
defect_dirs=None,
func=actual.func,
)
self.assertEqual(expected, actual)
def test_defect_entry_wo_options(self):
actual = parse_args(["de"])
d = get_default_args(DefectEntry.from_defect_structure)
expected = Namespace(
print=False,
make_defect_entry=False,
yaml=None,
json="defect_entry.json",
perfect_poscar="../perfect/POSCAR",
defect_poscar="POSCAR",
displacement_distance=d["displacement_distance"],
defect_name=d["defect_name"],
func=actual.func,
)
self.assertEqual(expected, actual)
def test_supercell_calc_results_wo_options(self):
actual = parse_args(["sr"])
d = get_default_args(SupercellCalcResults.from_vasp_files)
expected = Namespace(dirs=None,
dir_all=False,
vasprun=d["vasprun"],
contcar=d["contcar"],
outcar=d["outcar"],
procar=d["procar"],
defect_center=None,
defect_entry_name="defect_entry.json",
json="dft_results.json",
cutoff=d["cutoff"],
print=False,
func=actual.func,
**defect_prec_args)
self.assertEqual(expected, actual)
def test_supercell_calc_results_wo_options(self):
actual = parse_args(["efc"])
d = get_default_args(Ewald.from_optimization)
expected = Namespace(
nocorr=False,
manual=0.0,
unitcell_json="../unitcell/unitcell.json",
perfect_json="perfect/dft_results.json",
ewald_json="ewald.json",
ewald_initial_param=d["initial_ewald_param"],
ewald_convergence=d["convergence"],
ewald_accuracy=d["prod_cutoff_fwhm"],
dirs=None,
dir_all=False,
force_overwrite=False,
defect_center=None,
json_file="correction.json",
print=False,
plot_potential=False,
y_range=None,
func=actual.func,
)
self.assertEqual(expected, actual)
def parse_args(args):
parser = argparse.ArgumentParser(
description="""
pydefect is a package that helps researchers to do first-principles point
defect calculations with the VASP code.""",
epilog=f"""
Author: Yu Kumagai
Version: {__version__}""",
formatter_class=argparse.ArgumentDefaultsHelpFormatter)
subparsers = parser.add_subparsers()
# -- parent parser:
prec = {
"symprec": SYMMETRY_TOLERANCE,
"defect_symprec": DEFECT_SYMMETRY_TOLERANCE,
"angle_tolerance": ANGLE_TOL
}
simple_override(prec, ["symprec", "defect_symprec", "angle_tolerance"])
# -- parent parser: angle_tolerance
ang_tol_parser = argparse.ArgumentParser(
description="Angle tolerance parser", add_help=False)
ang_tol_parser.add_argument(
"--angle_tolerance",
type=float,
default=prec["angle_tolerance"],
help="Set angle precision used for symmetry analysis.")
# -- parent parser: prec
prec_parser = argparse.ArgumentParser(description="symprec-related parser",
parents=[ang_tol_parser],
add_help=False)
prec_parser.add_argument(
"--symprec",
type=float,
default=prec["symprec"],
help="Set length precision used for symmetry analysis [A].")
# -- parent parser: defect_prec
defect_prec_parser = argparse.ArgumentParser(
description="symprec-related parser",
parents=[ang_tol_parser],
add_help=False)
defect_prec_parser.add_argument(
"--defect_symprec",
type=float,
default=prec["defect_symprec"],
help="Set length precision used for determining the defect site "
"symmetry [A].")
# -- unitcell_calc_results ------------------------------------------------
parser_unitcell_results = subparsers.add_parser(
name="unitcell_results",
description="Tools for gathering vasp unitcell results used for point "
"defect calculations",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['ur'])
ur_defaults = {
"static_diele_dir": None,
"ionic_diele_dir": None,
"band_edge_dir": None,
"dos_dir": None,
"unitcell_json": "unitcell.json",
"outcar": "OUTCAR",
"vasprun": "vasprun.xml"
}
simple_override(ur_defaults, [
"static_diele_dir", "ionic_diele_dir", "band_edge_dir", "dos_dir",
"unitcell_json", "outcar", "vasprun"
])
parser_unitcell_results.add_argument(
"--json_file",
default="unitcell.json",
type=str,
help="Json file for the unitcell info.")
parser_unitcell_results.add_argument(
"--static_diele",
type=float,
nargs="+",
help="Set static (electronic) dielectric constant.")
parser_unitcell_results.add_argument("--ionic_diele",
type=float,
nargs="+",
help="Set ionic dielectric constant.")
parser_unitcell_results.add_argument(
"--band_edge_dir",
default=ur_defaults["band_edge_dir"],
type=str,
help="Set band edge from a vasprun.xml file")
parser_unitcell_results.add_argument(
"--static_diele_dir",
default=ur_defaults["static_diele_dir"],
type=str,
help="Set static dielectric constant from an OUTCAR file")
parser_unitcell_results.add_argument(
"--ionic_diele_dir",
default=ur_defaults["ionic_diele_dir"],
type=str,
help="Set ionic dielectric constant from an OUTCAR file")
parser_unitcell_results.add_argument(
"--total_dos_dir",
default=ur_defaults["dos_dir"],
type=str,
help="Set total density of states from a vasprun.xml file")
parser_unitcell_results.add_argument("-o",
"--outcar",
type=str,
default=ur_defaults["outcar"],
help="OUTCAR file name.")
parser_unitcell_results.add_argument("-v",
"--vasprun",
type=str,
default=ur_defaults["vasprun"],
help="vasprun.xml file name.")
parser_unitcell_results.add_argument(
"--print",
action="store_true",
help="Print Unitcell class object information.")
del ur_defaults
parser_unitcell_results.set_defaults(func=unitcell_calc_results)
# -- initial_setting ------------------------------------------------------
parser_initial = subparsers.add_parser(
name="initial_setting",
parents=[prec_parser],
description="Tools for recommending an optimal supercell(s) and "
"configuring initial settings for a standard set "
"of point-defect calculations.",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['is'])
is_defaults = get_default_args(DefectInitialSetting.from_basic_settings)
is_defaults.update(get_default_args(Supercells))
simple_override(is_defaults, "displacement_distance")
# supercell
parser_initial.add_argument("-p",
"--poscar",
type=str,
default="POSCAR",
help="Input poscar file name.")
parser_initial.add_argument(
"--matrix",
type=int,
nargs="+",
help="Generate the supercell based on the Transformation matrix."
"1, 3, or 9 components are accepted..")
parser_initial.add_argument(
"-c",
"--criterion",
dest="isotropy_criterion",
type=float,
default=is_defaults["criterion"],
help="Isotropic criterion used for screening candidate supercells."
"See calc_isotropy to see how to calculate isotropy.")
parser_initial.add_argument(
"--min_num_atoms",
type=int,
default=is_defaults["min_num_atoms"],
help="Minimum number of atoms in the candidate supercells")
parser_initial.add_argument(
"--max_num_atoms",
type=int,
default=is_defaults["max_num_atoms"],
help="Maximum number of atoms in the candidate supercells")
parser_initial.add_argument(
"-cb",
"--conventional_base",
type=str2bool,
default=True,
help="Whether the supercell is expanded based on the conventional cell."
"When the conventional and primitive unit cells are the same,"
"this flag has no meaning.")
parser_initial.add_argument(
"-i",
"--most_isotropic",
action="store_true",
help="Generate the supercell with the smallest anisotropy instead of "
"the smallest supercell.")
# defect.in
parser_initial.add_argument(
"--rhombohedral_angle",
type=float,
default=is_defaults["rhombohedral_angle"],
help="Only the supercells with rhombohedral_angle <= lattice angle <= "
"(180 - rhombohedral_angle) are returned. ")
parser_initial.add_argument(
"--supercell_set",
action="store_true",
help="Output all the supercells satisfying the criterion.")
parser_initial.add_argument("-d",
"--dopants",
nargs="+",
type=str,
default=is_defaults["dopants"],
help="Dopant elements, e.g., Ga In")
parser_initial.add_argument("-a",
"--antisite",
type=str2bool,
default=True,
help="Whether to consider antisite defects.")
parser_initial.add_argument(
"--en_diff",
type=float,
default=is_defaults["en_diff"],
help="Criterion of the electronegativity difference that determines "
"substituted impurity types.")
parser_initial.add_argument(
"--included",
type=str,
nargs="+",
default=is_defaults["included"],
help="Exceptionally included defects with full names. E.g., Va_O2_-1.")
parser_initial.add_argument(
"--excluded",
type=str,
nargs="+",
default=is_defaults["excluded"],
help="Exceptionally excluded defects with full names. E.g., Va_O2_0.")
parser_initial.add_argument(
"--displacement_distance",
type=float,
default=is_defaults["displacement_distance"],
help="Displacement distance. 0 means that random displacement is "
"switched off.")
parser_initial.add_argument(
"--interstitial_sites",
dest="interstitials",
type=str,
nargs="+",
default=is_defaults["interstitial_sites"],
help="Interstitial site names to be considered.")
parser_initial.add_argument("--complex_defect_names",
type=str,
nargs="+",
default=is_defaults["complex_defect_names"],
help="Complex defect names to be considered.")
parser_initial.add_argument(
"--print_dopant",
type=str,
help="Print the designated dopant information that can be added to "
"defect.in a posteriori.")
del is_defaults
parser_initial.set_defaults(func=initial_setting)
# -- interstitial ---------------------------------------------------------
parser_interstitial = subparsers.add_parser(
name="interstitial",
parents=[defect_prec_parser],
description="Tools for handling the interstitial sites.",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['i'])
i_defaults = get_default_args(InterstitialSiteSet.add_sites)
i_defaults.update(get_default_args(InterstitialSiteSet.from_files))
i_defaults.update(get_default_args(interstitials_from_charge_density))
simple_override(i_defaults, [
"vicinage_radius", "defect_symprec", "interstitial_symprec",
"angle_tolerance"
])
parser_interstitial.add_argument("--yaml",
type=str,
default=i_defaults["yaml_filename"],
help="interstitial.yaml file name.")
parser_interstitial.add_argument("--uposcar",
type=str,
default=i_defaults["uposcar"],
help="UPOSCAR-type file name.")
parser_interstitial.add_argument("--defect_in",
default="defect.in",
type=str,
help="defect.in-type file name.")
parser_interstitial.add_argument(
"-c",
dest="interstitial_coords",
nargs="+",
type=float,
help="Added interstitial coordinates in the UPOSCAR cell. "
"Eg., 0.5 0.5 0.5.")
parser_interstitial.add_argument("--name",
dest="site_name",
type=str,
help="Added interstitial site name.")
parser_interstitial.add_argument(
"--radius",
type=float,
default=i_defaults["vicinage_radius"],
help="Radius to judge whether too close atoms exist. Set 0 if the "
"interstitial site is forcibly added, although it is too close to "
"other atoms.")
parser_interstitial.add_argument(
"--interstitial_symprec",
type=float,
default=i_defaults["interstitial_symprec"],
help="Set length precision used for determining the site symmetry used"
"in CHGCAR analysis [A].")
parser_interstitial.add_argument(
"--method",
type=str,
default=i_defaults["method"],
help="Name of method determining the interstitial site.")
parser_interstitial.add_argument(
"--chgcar",
type=str,
help="CHGCAR type filename to determine the local charge minima.")
del i_defaults
parser_interstitial.set_defaults(func=interstitial)
# -- complex_defects -------------------------------------------------------
parser_complex_defects = subparsers.add_parser(
name="complex_defects",
parents=[defect_prec_parser],
description="Tools for handling the complex defects.",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['cd'])
cd_defaults = get_default_args(ComplexDefects.add_defect)
cd_defaults.update(get_default_args(ComplexDefects.from_files))
simple_override(cd_defaults, ["defect_symprec", "angle_tolerance"])
parser_complex_defects.add_argument("--yaml",
type=str,
default=cd_defaults["yaml_filename"],
help="complex_defect.yaml file name.")
parser_complex_defects.add_argument("--dposcar",
type=str,
default=cd_defaults["dposcar"],
help="DPOSCAR-type file name.")
parser_complex_defects.add_argument("--defect_in",
default="defect.in",
type=str,
help="defect.in-type file name.")
parser_complex_defects.add_argument(
"-r",
"--removed_atom_indices",
nargs="+",
type=int,
help="Removed atom indices (beginning at 0) from the pristine supercell"
" when constructing a complex defect.")
parser_complex_defects.add_argument(
"-i",
"--inserted_elements",
nargs="+",
type=str,
help="Inserted atom elements when constructing a complex defect."
"E.g., Mg Al")
parser_complex_defects.add_argument(
"-c",
"--inserted_coords",
nargs="+",
type=float,
help="Inserted atom coordinates when constructing a complex defect."
"E.g., 0 0 0 0.25 0.25 0.25")
parser_complex_defects.add_argument("--name",
type=str,
help="Complex defect name.")
parser_complex_defects.add_argument(
"--extreme_charge_state",
type=int,
help="Extreme charge state of the complex defect. For example, in case"
"of V_Na + V_O, the extreme charge state would be "
"(-1) + (+2) = 1.")
parser_complex_defects.add_argument(
"--annotation", type=str, help="Annotation of the complex defect.")
del cd_defaults
parser_complex_defects.set_defaults(func=complex_defects)
# -- defect_vasp_set_maker ------------------------------------------------
parser_defect_vasp_set = subparsers.add_parser(
name="defect_vasp_set",
description="Tools for configuring vasp defect_set files for a set of "
"defect calculations. One needs to set "
".pydefect.yaml for potcar setup.",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['dvs'])
# all the defaults must be declared here.
dvs_defaults = {"defect_kpt_density": DEFECT_KPT_DENSITY}
simple_override(dvs_defaults, ["defect_kpt_density"])
from vise.cli.main import vasp_set_args
for l, d in vasp_set_args():
# charge is automatically set for defect calculations.
if "--charge" in l or "-t" in l:
continue
parser_defect_vasp_set.add_argument(*l, **d)
parser_defect_vasp_set.add_argument(
"-s",
"--spin_polarize",
type=str2bool,
default=True,
help="Whether to turn on spin polarization for defects.")
parser_defect_vasp_set.add_argument("--defect_in",
default="defect.in",
type=str,
help="defect.in-type file name.")
parser_defect_vasp_set.add_argument("--dposcar",
default="DPOSCAR",
type=str,
help="DPOSCAR-type file name.")
parser_defect_vasp_set.add_argument("-kw",
"--keywords",
type=str,
nargs="+",
help="Filtering keywords.")
parser_defect_vasp_set.add_argument(
"-d",
dest="specified_defects",
type=str,
nargs="+",
help="Particularly specified defect names to be added.")
parser_defect_vasp_set.add_argument(
"--force_overwrite",
action="store_true",
help="Set if the existing folders are overwritten.")
parser_defect_vasp_set.add_argument(
"-k",
"--kpt_density",
default=dvs_defaults["defect_kpt_density"],
type=float,
help="K-point density in Angstrom along each direction.")
parser_defect_vasp_set.add_argument(
"-w",
"--wavecar",
type=str2bool,
default=True,
help="Whether to create WAVECAR files or not.")
del dvs_defaults
parser_defect_vasp_set.set_defaults(func=defect_vasp_set)
# -- defect_entry ---------------------------------------------------------
parser_defect_entry = subparsers.add_parser(
name="defect_entry",
description="Tools for configuring defect_entry files for post process"
"of defect calculations.",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['de'])
de_defaults = get_default_args(DefectEntry.from_defect_structure)
simple_override(de_defaults, ["displacement_distance"])
parser_defect_entry.add_argument(
"--print",
action="store_true",
help="Print DefectEntry class object information.")
parser_defect_entry.add_argument(
"--make_defect_entry",
action="store_true",
help="Make defect_entry.json from yaml file.")
parser_defect_entry.add_argument(
"--yaml",
type=str,
help="defect_entry.yaml-type file name to be read.")
parser_defect_entry.add_argument("--json",
type=str,
default="defect_entry.json",
help="defect_entry.json type file name.")
parser_defect_entry.add_argument(
"--perfect_poscar",
type=str,
default="../perfect/POSCAR",
help="Perfect supercell POSCAR filename with a path from the current"
"working directory.")
parser_defect_entry.add_argument("--defect_poscar",
type=str,
default="POSCAR",
help="Defect supercell POSCAR filename.")
parser_defect_entry.add_argument(
"--displacement_distance",
type=float,
default=de_defaults["displacement_distance"],
help="Displacement distance.")
parser_defect_entry.add_argument("--defect_name",
type=str,
default=de_defaults["defect_name"],
help="Defect name.")
del de_defaults
parser_defect_entry.set_defaults(func=defect_entry)
# -- supercell_calc_results -----------------------------------------------
parser_supercell_results = subparsers.add_parser(
name="supercell_results",
parents=[defect_prec_parser],
description="Tools for analyzing vasp supercell results",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['sr'])
sr_defaults = get_default_args(SupercellCalcResults.from_vasp_files)
simple_override(sr_defaults, [
"vasprun", "contcar", "outcar", "procar", "cutoff", "defect_symprec",
"angle_tolerance"
])
parser_supercell_results.add_argument("--dirs",
nargs="+",
type=str,
help="Directory names.")
parser_supercell_results.add_argument(
"--dir_all",
action="store_true",
help="Make dft_results.json for *[0-9] and "
"perfect directory.")
parser_supercell_results.add_argument("-v",
dest="vasprun",
default=sr_defaults["vasprun"],
type=str,
help="vasprun.xml file name.")
parser_supercell_results.add_argument("-c",
dest="contcar",
default=sr_defaults["contcar"],
type=str,
help="CONTCAR file name.")
parser_supercell_results.add_argument("-o",
"--outcar",
type=str,
default=sr_defaults["outcar"],
help="OUTCAR file name.")
parser_supercell_results.add_argument("-p",
"--procar",
default=sr_defaults["procar"],
type=str,
help="PROCAR file name.")
parser_supercell_results.add_argument(
"--center",
dest="defect_center",
nargs="+",
type=float,
help="Set defect center in fractional coordinates or atomic index.")
parser_supercell_results.add_argument("-de",
dest="defect_entry_name",
type=str,
default="defect_entry.json")
parser_supercell_results.add_argument(
"--json",
type=str,
default="dft_results.json",
help="dft_results.json type file name.")
parser_supercell_results.add_argument(
"--cutoff",
type=float,
default=sr_defaults["cutoff"],
help="Cutoff radius to determine the neighboring atoms.")
parser_supercell_results.add_argument(
"--print",
action="store_true",
help="Print SupercellCalcResults class object information.")
del sr_defaults
parser_supercell_results.set_defaults(func=supercell_calc_results)
# -- extended_fnv_correction -----------------------------------------------
parser_correction = subparsers.add_parser(
name="extended_fnv_correction",
description="Tools for extended FNV correction for error of defect "
"formation energy due to finite supercell size.",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['efc'])
efc_defaults = get_default_args(Ewald.from_optimization)
efc_defaults.update({
"unitcell_json": "../unitcell/unitcell.json",
"perfect_json": "perfect/dft_results.json"
})
simple_override(efc_defaults, ["unitcell_json", "perfect_json"])
# when no corrections are required for some reasons
parser_correction.add_argument(
"-nc",
"--nocorr",
action="store_true",
help="Set when no corrections are required for some reasons.")
parser_correction.add_argument("-m",
"--manual",
type=float,
default=0.0,
help="Set manual correction energy.")
# needed files
parser_correction.add_argument("--unitcell_json",
default=efc_defaults["unitcell_json"],
type=str)
parser_correction.add_argument("--perfect_json",
default=efc_defaults["perfect_json"],
type=str)
# ewald
parser_correction.add_argument("--ewald_json",
default="ewald.json",
type=str)
parser_correction.add_argument("--ewald_initial_param",
default=efc_defaults["initial_ewald_param"],
type=float)
parser_correction.add_argument("--ewald_convergence",
default=efc_defaults["convergence"],
type=float)
parser_correction.add_argument("--ewald_accuracy",
default=efc_defaults["prod_cutoff_fwhm"],
type=float)
# correction
parser_correction.add_argument("--dirs",
nargs="+",
type=str,
help="Directory names.")
parser_correction.add_argument(
"--dir_all",
action="store_true",
help="Make dft_results.json for *[0-9] and perfect directory.")
parser_correction.add_argument(
"--force_overwrite",
action="store_true",
help="Overwrite already existing correction.json.")
parser_correction.add_argument(
"--center",
dest="defect_center",
nargs="+",
type=float,
help="Set defect center in fractional coordinates.")
parser_correction.add_argument("--json_file",
default="correction.json",
type=str,
help="Json file for the correction.")
parser_correction.add_argument("--print",
action="store_true",
help="Print FNV correction information.")
# plot potential
parser_correction.add_argument("--plot_potential",
action="store_true",
help="Only replot the potential profile.")
parser_correction.add_argument(
"-y",
"--y_range",
type=float,
nargs='+',
help="Two float values for the y-range of the plot.")
del efc_defaults
parser_correction.set_defaults(func=efnv_correction)
# -- vertical_transition_input_maker ---------------------------------------
parser_vertical_transition_input_maker = subparsers.add_parser(
name="vertical_transition_input_maker ",
description="Tools for configuring vasp for the vertical transition "
"calculation. One needs to set .pydefect.yaml for potcar "
"setup.",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['vtim'])
vtim_defaults = {"contcar": "CONTCAR"}
simple_override(vtim_defaults, "contcar")
parser_vertical_transition_input_maker.add_argument(
"-c",
"--additional_charge",
type=int,
help="Charge added, so must be 1 or -1.")
parser_vertical_transition_input_maker.add_argument(
"-d",
"--initial_dir_name",
type=str,
help="Directory name for the initial state.")
parser_vertical_transition_input_maker.add_argument(
"--contcar",
default=vtim_defaults["contcar"],
type=str,
help="Atom relaxed CONTCAR file for the initial state.")
parser_vertical_transition_input_maker.set_defaults(
func=vertical_transition_input_maker)
# -- vertical_transition_energy --------------------------------------------
parser_vte = subparsers.add_parser(
name="vertical_transition_energy",
description="Tools for evaluating defect-involving vertical transition "
"energy using the GKFO correction method.",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['vte'])
vte_defaults = {"unitcell_json": "../unitcell/unitcell.json"}
simple_override(vte_defaults, "unitcell_json")
# needed files
parser_vte.add_argument(
"--unitcell_json",
default=vte_defaults["unitcell_json"],
type=str,
help="UnitcellCalcResults class object json file name.")
parser_vte.add_argument(
"-i",
"--initial_dir",
type=str,
help="Directory name for the initial charge state.")
parser_vte.add_argument("--dir",
type=str,
help="Directory name for the final charge state.")
parser_vte.add_argument("--print",
action="store_true",
help="Print correction information.")
parser_vte.add_argument(
"-y",
"--y_range",
type=float,
nargs='+',
help="Two float values for the y-range of the plot.")
parser_vte.add_argument("--json",
type=str,
default="vte_correction.json",
help="vte_correction.json type file name.")
parser_vte.add_argument("-s",
"--show",
action="store_true",
help="Show vertical transition energy.")
del vte_defaults
parser_vte.set_defaults(func=vertical_transition_energy)
# -- defects -------------------------------------------------------------
parser_defects = subparsers.add_parser(
name="defects",
description="Tools for generating and analyzing Defect objects that "
"are used for analyzing results.",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['d'])
d_defaults = {"perfect_json": "perfect/dft_results.json"}
simple_override(d_defaults, "perfect_json")
parser_defects.add_argument(
"--defect_dirs",
nargs="+",
type=str,
help="Directory names for the defect supercell results. "
"defect_entry.json, dft_results.json, and correction.json files "
"are required in each directory.")
parser_defects.add_argument("-d",
"--diagnose",
action="store_true",
help="Show diagnosed defect results.")
parser_defects.add_argument("--json",
type=str,
default="defect.json",
help="defect.json type file name.")
parser_defects.add_argument(
"--perfect",
type=str,
default=d_defaults["perfect_json"],
help="Json file name for the SupercellCalcResults class object of the "
"perfect supercell result.")
parser_defects.add_argument("-de",
"--defect_entry",
type=str,
default="defect_entry.json")
parser_defects.add_argument("--correction",
type=str,
default="correction.json")
parser_defects.add_argument("--dft_results",
type=str,
default="dft_results.json")
parser_defects.add_argument(
"-be",
"--band_edge",
type=str,
nargs="+",
help="Set band edge state manually. Literal is '-be up in-gap'")
del d_defaults
parser_defects.set_defaults(func=defects)
# -- plot_energy ----------------------------------------------------------
parser_plot_energy = subparsers.add_parser(
name="plot_energy",
description="Tools for plotting defect formation energies as a "
"function of Fermi level",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['pe'])
pe_defaults = {
"unitcell_json": "../unitcell/unitcell.json",
"perfect_json": "perfect/dft_results.json",
"chem_pot_json": "../competing_phases/cpd.json"
}
simple_override(pe_defaults,
["unitcell_json", "perfect_json", "chem_pot_json"])
parser_plot_energy.add_argument("--name",
type=str,
help="System name written in the title.")
parser_plot_energy.add_argument(
"-x",
"--x_range",
type=float,
nargs='+',
help="Two float values for the x-range of the plot wrt the VBM.")
parser_plot_energy.add_argument(
"-y",
"--y_range",
type=float,
nargs='+',
help="Two float values for the y-range of the plot.")
parser_plot_energy.add_argument("-s",
"--save_file",
type=str,
help="File name to save the plot.")
parser_plot_energy.add_argument(
"--energies",
type=str,
default="defect_energies.json",
help="DefectEnergies class object json file name.")
parser_plot_energy.add_argument(
"--unitcell",
type=str,
default=pe_defaults["unitcell_json"],
help="UnitcellCalcResults class object json file name.")
parser_plot_energy.add_argument(
"--perfect",
type=str,
default=pe_defaults["perfect_json"],
help="Json file name for the SupercellCalcResults class object of the "
"perfect supercell result.")
parser_plot_energy.add_argument(
"--defect_dirs",
nargs="+",
type=str,
help="Directory names for the defect supercell results. "
"defect_entry.json, dft_results.json, and correction.json files "
"are required in each directory.")
parser_plot_energy.add_argument(
"--chem_pot_json",
type=str,
default=pe_defaults["chem_pot_json"],
help="Json file name for the chemical potential.")
parser_plot_energy.add_argument(
"-l",
"--chem_pot_label",
type=str,
default="A",
help="Label indicating the equilibrium point in the chemical potential"
"diagram.")
parser_plot_energy.add_argument("--filtering",
type=str,
help="Filtering word.")
parser_plot_energy.add_argument(
"-c",
"--concentration",
action="store_true",
help="Calculate the carrier and defect concentrations.")
parser_plot_energy.add_argument("-stl",
"--show_transition_level",
action="store_true",
help="Show the transition levels.")
parser_plot_energy.add_argument("-sa",
"--show_all",
action="store_true",
help="Show all the energy lines.")
parser_plot_energy.add_argument(
"-r",
"--reload_defects",
action="store_true",
help="Remove defect_energies.json and reload defect.json files.")
parser_plot_energy.add_argument(
"--print",
action="store_true",
help="Print information on defect formation energies.")
# parser_plot_energy.add_argument(
# "-u", dest="u", action="store_true",
# help="Calculate the U values at given defect name and three charges")
del pe_defaults
parser_plot_energy.set_defaults(func=plot_energy)
# -- parse_eigenvalues ----------------------------------------------------
parser_parse_eigenvalues = subparsers.add_parser(
name="parse_eigenvalues",
description="Tools for parsing defect eigenvalues",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['eig'])
eig_defaults = {"unitcell_json": "../unitcell/unitcell.json"}
simple_override(eig_defaults, "unitcell_json")
parser_parse_eigenvalues.add_argument("--title",
type=str,
default="",
help="Title of the plot.")
parser_parse_eigenvalues.add_argument(
"-y",
"--y_range",
type=float,
nargs='+',
help="Two float values for the y-range of the plot.")
parser_parse_eigenvalues.add_argument("-s",
"--save_file",
type=str,
help="File name to save the plot.")
parser_parse_eigenvalues.add_argument(
"--unitcell",
type=str,
default=eig_defaults["unitcell_json"],
help="UnitcellCalcResults class object json file name.")
parser_parse_eigenvalues.add_argument(
"--defect_dir",
type=str,
help="Directory name for the defect supercell result. "
"defect_entry.json, dft_results.json, and correction.json files "
"are required in the directory.")
del eig_defaults
parser_parse_eigenvalues.set_defaults(func=parse_eigenvalues)
# -- vasp_parchg_set ------------------------------------------------------
parser_vasp_parchg_set = subparsers.add_parser(
name="vasp_parchg_set",
description="Tools for constructing vasp set for generating PARCHG",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['vps'])
vps_defaults = {"contcar": "CONTCAR"}
simple_override(vps_defaults, "contcar")
parser_vasp_parchg_set.add_argument(
"-rd",
"--read_dir",
type=str,
required=True,
help="Original directory name to be read.")
parser_vasp_parchg_set.add_argument(
"-wd",
"--write_dir",
type=str,
default=".",
help="Directory name to create vasp set for partial charge density.")
parser_vasp_parchg_set.add_argument(
"-b",
"--band_indices",
type=int,
nargs='+',
required=True,
help="Band indices to draw the partial charge density.")
parser_vasp_parchg_set.add_argument(
"-k",
"--kpoint_indices",
type=int,
nargs='+',
help="K-point indices to draw the partial charge density. When it is"
"not set, the weight-averaged charge density will be calculated.")
parser_vasp_parchg_set.add_argument(
"-c",
"--contcar",
default=vps_defaults["contcar"],
type=str,
help="Atom relaxed CONTCAR file for the initial state.")
parser_vasp_parchg_set.set_defaults(func=vasp_parchg_set)
# -- local_structure ------------------------------------------------------
parser_local_structure = subparsers.add_parser(
name="local_structure",
description="Tools for analyzing local structure",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['ls'])
ls_defaults = get_default_args(defect_structure_matcher)
simple_override(ls_defaults, "site_tolerance")
parser_local_structure.add_argument(
"--show_all",
action="store_true",
help="Show the displacements of all atoms in the supercell.")
parser_local_structure.add_argument(
"-cs",
"--compare_structure",
action="store_true",
help="Compare the structures between different charge states.")
parser_local_structure.add_argument(
"-st",
"--site_tolerance",
type=float,
default=ls_defaults["site_tolerance"],
help="Site tolerance used for grouping defects with the same local "
"structures defined as the fraction of the average free length "
"per atom := (V / Nsites) ** (1/3).")
parser_local_structure.add_argument(
"--defect_dirs",
type=str,
nargs="+",
help="Directory names for the defect supercell result."
"defect_entry.json, dft_results.json, and correction.json files "
"are required in the directory.")
parser_local_structure.set_defaults(func=local_structure)
# -- concentrations -------------------------------------------------------
parser_concentration = subparsers.add_parser(
name="concentrations",
description="Tools for estimating carrier and defect concentrations",
formatter_class=argparse.ArgumentDefaultsHelpFormatter,
aliases=['c'])
c_defaults = {"unitcell_json": "../unitcell/unitcell.json"}
simple_override(c_defaults, "unitcell_json")
parser_concentration.add_argument(
"--energies",
type=str,
default="defect_energies.json",
help="DefectEnergies class object json file name.")
parser_concentration.add_argument(
"--unitcell",
type=str,
default=c_defaults["unitcell_json"],
help="UnitcellCalcResults class object json file name.")
parser_concentration.add_argument("--filtering",
type=str,
help="Filtering word.")
parser_concentration.add_argument(
"--frac_mag_to_one",
action="store_true",
help="Set fractional magnetization to 1.")
parser_concentration.add_argument(
"-v",
"--verbose",
action="store_true",
help="Show information on estimation of concentrations.")
parser_concentration.add_argument(
"-t",
"--temperature",
type=float,
help="Temperature for calculating the Fermi level. When two "
"temperatures are supplied, the first temperature is quenched to "
"the second temperature.")
parser_concentration.add_argument(
"-qt",
"--quenched_temperature",
type=float,
default=298,
help="Quenched temperature from the first temperature.")
del c_defaults
parser_concentration.set_defaults(func=concentration)
return parser.parse_args(args)