def test_insulator_kpt_density(sc_structure):
opts = CategorizedInputOptions(sc_structure, task=Task.structure_opt,
xc=Xc.pbe, vbm_cbm=[0, 0.5])
actual = opts.structure_kpoints_options["kpt_density"]
expected = defaults.insulator_kpoint_density
assert actual == expected
opts = CategorizedInputOptions(sc_structure, task=Task.structure_opt,
xc=Xc.pbe, band_gap=1.0)
actual = opts.structure_kpoints_options["kpt_density"]
expected = defaults.insulator_kpoint_density
assert actual == expected
opts = CategorizedInputOptions(sc_structure, task=Task.structure_opt,
xc=Xc.pbe, vbm_cbm=[0, 0.5],
kpt_density=100)
assert opts.structure_kpoints_options["kpt_density"] == 100
def test_integration(tmpdir):
tmpdir.chdir()
lattice = [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
coords = [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]]
structure = Structure(lattice=lattice, species=["Mn", "O"], coords=coords)
input_options = CategorizedInputOptions(structure=structure,
task=Task.structure_opt,
xc=Xc.pbe)
input_set = VaspInputFiles(input_options)
input_set.create_input_files(Path.cwd())
def test_no_options(sc_structure):
opts = CategorizedInputOptions(sc_structure, task=Task.structure_opt, xc=Xc.pbe)
structure_kpoints_keys = set(opts.structure_kpoints_options.keys())
assert structure_kpoints_keys == {"initial_structure", "task"}
potcar_keys = set(opts.potcar_options.keys())
assert potcar_keys == {"xc"}
incar_settings_keys = set(opts.incar_settings_options.keys())
assert incar_settings_keys == {'xc', 'task'}
def make_atom_vasp_set(potcar_set: PotcarSet, xc: Xc):
for element in PotcarSet.mp_relax_set.potcar_dict().keys():
Path(element).mkdir()
structure = Structure(Lattice.cubic(10),
coords=[[0.5] * 3],
species=[element])
input_options = CategorizedInputOptions(structure,
task=Task.cluster_opt,
xc=xc,
potcar_set=potcar_set)
vasp_input_files = VaspInputFiles(input_options,
overridden_incar_settings={
"ISPIN": 2,
"NUPDOWN": nupdown[element],
"NELM": 300
})
vasp_input_files.create_input_files(dirname=Path(element))
def __init__(self, args: Namespace):
self.args = args
self._file_transfers = None
try:
self._prior_info = PriorInfo.load_yaml()
except FileNotFoundError:
self._prior_info = PriorInfo()
task = Task.cluster_opt if self._prior_info.is_cluster else args.task
options = CategorizedInputOptions(
structure=self._structure(),
task=task,
xc=args.xc,
kpt_density=args.kpt_density,
overridden_potcar=self._overridden_potcar(),
**self._option_kwargs())
vif = VaspInputFiles(options, self._overridden_incar_settings())
vif.create_input_files(Path.cwd())
if self._file_transfers:
self._file_transfers.transfer()
def test_defect_kpt_density(sc_structure):
opts = CategorizedInputOptions(sc_structure, task=Task.defect, xc=Xc.pbe)
actual = opts.structure_kpoints_options["kpt_density"]
expected = defaults.defect_kpoint_density
assert actual == expected
def test_initial_structure(sc_structure):
opts = CategorizedInputOptions(sc_structure, task=Task.structure_opt, xc=Xc.pbe,
charge=100.0)
assert opts.initial_structure == sc_structure
def test_incar_settings_options(sc_structure):
opts = CategorizedInputOptions(sc_structure, task=Task.structure_opt, xc=Xc.pbe,
charge=100.0)
assert opts.incar_settings_options["charge"] == 100.0
def test_potcar_options(sc_structure):
opts = CategorizedInputOptions(sc_structure, task=Task.structure_opt, xc=Xc.pbe,
overridden_potcar={"A": "B"})
assert opts.potcar_options["overridden_potcar"] == {"A": "B"}
def test_structure_kpoints_options(sc_structure):
opts = CategorizedInputOptions(sc_structure, task=Task.structure_opt, xc=Xc.pbe,
kpt_density=100)
assert opts.structure_kpoints_options["kpt_density"] == 100
def test_raise_error(sc_structure):
with pytest.raises(ViseInputOptionsError):
CategorizedInputOptions(sc_structure, task=Task.structure_opt, xc=Xc.pbe,
fake_option="")
def test_initial_structures(sc_structure):
opts = CategorizedInputOptions(sc_structure, task=Task.structure_opt, xc=Xc.pbe)
assert str(opts.initial_structure.composition) == "H1"