def make_band_edge_orb_infos_and_eigval_plot(args):
supercell_vbm = args.p_state.vbm_info.energy
supercell_cbm = args.p_state.cbm_info.energy
def _inner(_dir: Path):
try:
defect_entry = loadfn(_dir / "defect_entry.json")
title = defect_entry.name
except FileNotFoundError:
title = "No name"
procar = Procar(_dir / defaults.procar)
vasprun = Vasprun(_dir / defaults.vasprun)
str_info = loadfn(_dir / "defect_structure_info.json")
band_edge_orb_chars = make_band_edge_orbital_infos(
procar, vasprun, supercell_vbm, supercell_cbm, str_info)
band_edge_orb_chars.to_json_file(_dir / "band_edge_orbital_infos.json")
plotter = EigenvalueMplPlotter(title=title,
band_edge_orb_infos=band_edge_orb_chars,
supercell_vbm=supercell_vbm,
supercell_cbm=supercell_cbm)
plotter.construct_plot()
plotter.plt.savefig(fname=_dir / "eigenvalues.pdf")
plotter.plt.clf()
parse_dirs(args.dirs, _inner)
def make_calc_results(args):
def _inner(_dir: Path):
calc_results = make_calc_results_from_vasp(
vasprun=Vasprun(_dir / defaults.vasprun),
outcar=Outcar(_dir / defaults.outcar))
calc_results.to_json_file(str(_dir / "calc_results.json"))
parse_dirs(args.dirs, _inner)
def make_defect_vesta_file(args) -> None:
def _inner(_dir: Path):
defect_str_info = loadfn(_dir / "defect_structure_info.json")
make_vesta_file = MakeDefectVestaFile(defect_str_info, args.cutoff,
args.min_displace_w_arrows,
args.arrow_factor, args.title)
make_vesta_file.initial_vesta.write_file(_dir / "defect_initial.vesta")
make_vesta_file.final_vesta.write_file(_dir / "defect.vesta")
parse_dirs(args.dirs, _inner)
def test_parse_dirs_fail(tmpdir):
parse_dirs([Path(tmpdir) / "y"], _inner_function=print_a_to_file_x)
def test_parse_dirs_file(tmpdir):
tmpfile = Path(tmpdir) / "file"
tmpfile.touch()
parse_dirs([tmpfile], _inner_function=print_a_to_file_x)
def test_parse_dirs(tmpdir):
pathlib_tmpdir = Path(tmpdir)
parse_dirs([Path(tmpdir)], _inner_function=print_a_to_file_x)
actual = pathlib_tmpdir / "x"
assert actual.read_text() == "a"