def make_calc_results(args):
for d in args.dirs:
logger.info(f"Parsing data in {d} ...")
calc_results = make_calc_results_from_vasp(
vasprun=Vasprun(d / defaults.vasprun),
outcar=Outcar(d / defaults.outcar))
calc_results.to_json_file(filename=Path(d) / "calc_results.json")
def test_make_calc_results_from_vasp_results(vasp_files):
vasprun = Vasprun(vasp_files / "MgO_conv_Va_O_0" / "vasprun.xml")
outcar = Outcar(vasp_files / "MgO_conv_Va_O_0" / "OUTCAR")
results = make_calc_results_from_vasp(vasprun, outcar)
expected_structure = \
Structure.from_file(vasp_files / "MgO_conv_Va_O_0" / "CONTCAR")
assert results.structure == expected_structure
assert results.energy == -34.91084360
assert results.magnetization == 1.03e-05
assert results.potentials ==\
[35.9483, 36.066, 35.948, 35.9478, 69.799, 69.7994, 69.7995]
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"))
def calc_results(vasp_files):
vasprun = Vasprun(vasp_files / "MgO_conv_Va_O_0" / "vasprun.xml")
outcar = Outcar(vasp_files / "MgO_conv_Va_O_0" / "OUTCAR")
return make_calc_results_from_vasp(vasprun, outcar)