def test_toplevel_pass():
data = {
# "title": "a title",
# "geometry": {},
# "basis_set": {},
"scf": {
"k_points": [8, 8]
}
}
validate_with_json(data)
def test_full_pass():
data = {
"band": {
"title": "some title",
"shrink": 12,
"k_points": 30,
"first": 7,
"last": 14,
"bands": [[[0, 3, 6], [6, 6, 6]]],
"store": True,
"print": False
}
}
validate_with_json(data, "d3")
def test_toplevel_pass():
data = {
"band": {
"shrink": 12,
"k_points": 30,
"first": 7,
"last": 14,
"bands": [["G", "Y"]]
},
"newk": {
"k_points": [8, 8],
"fermi": False,
},
"dos": {
"n_e": 100,
"first": 5,
"last": 10,
"projections_atoms": [[1], [2]]
}
}
validate_with_json(data, name="d3")
def test_band_toplevel_fail(test_input):
with pytest.raises(ValidationError):
validate_with_json(test_input, name='d3')
def use_parameters(self, parameters):
"""A ParameterData (or a simple dict) to use for making INPUT"""
input_dict = parameters if isinstance(parameters,
dict) else parameters.get_dict()
validate_with_json(input_dict, name="d12")
self._input = input_dict
def use_parameters(self, parameters):
validate_with_json(parameters, name="d3")
self._parameters = parameters
def test_toplevel_fail():
with pytest.raises(ValidationError):
validate_with_json({})
with pytest.raises(ValidationError):
validate_with_json({"a": 1})
def test_full_pass():
data = {
"title": "a title",
"geometry": {
"info_print": ["ATOMSYMM", "SYMMOPS"],
"info_external": ["STRUCPRT"],
"optimise": {
"type": "FULLOPTG",
"hessian": "HESSIDEN",
"gradient": "NUMGRATO",
"info_print": ["PRINTOPT", "PRINTFORCES"],
"convergence": {
"TOLDEG": 0.0003,
"TOLDEX": 0.0012,
"TOLDEE": 7,
"MAXCYCLE": 50,
"FINALRUN": 4
},
}
},
"basis_set": {
"CHARGED": False,
},
"scf": {
"dft": {
"xc": ["LDA", "PZ"],
# or
# "xc": "HSE06",
# or
# "xc": {"LSRSH-PBE": [0.11, 0.25, 0.00001]},
"SPIN": True,
"grid": "XLGRID",
"grid_weights": "BECKE",
"numerical": {
"TOLLDENS": 6,
"TOLLGRID": 14,
"LIMBEK": 400
}
},
# or
# "single": "UHF",
"k_points": [8, 8],
"numerical": {
"BIPOLAR": [18, 14],
"BIPOSIZE": 4000000,
"EXCHSIZE": 4000000,
"EXCHPERM": False,
"ILASIZE": 6000,
"INTGPACK": 0,
"MADELIND": 50,
"NOBIPCOU": False,
"NOBIPEXCH": False,
"NOBIPOLA": False,
"POLEORDR": 4,
"TOLINTEG": [6, 6, 6, 6, 12],
"TOLPSEUD": 6,
"FMIXING": 0,
"MAXCYCLE": 50,
"TOLDEE": 6,
"LEVSHIFT": [2, 1],
"SMEAR": 0.1
},
"fock_mixing": "DIIS",
# or
# "fock_mixing": {"BROYDEN": [0.0001, 50, 2]},
"spinlock": {
"SPINLOCK": [1, 10]
},
"post_scf": ["GRADCAL", "PPAN"]
}
}
validate_with_json(data)