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# fmt: off
from ase import Atoms
from ase.calculators.acemolecule import ACE
def dict_is_subset(d1, d2):
"""True if all the key-value pairs in dict 1 are in dict 2"""
return all(key in d2 and d2[key] == d1[key] for key in d1)
def test_acemolecule_calculator():
ace_cmd = "_ase_dummy_ace_command"
basis = dict(
Scaling='0.5',
Cell=7.0,
Grid='Basic',
Centered=0,
Pseudopotential={
'Pseudopotential': 1,
'Format': 'upf',
'PSFilenames': '/PATH/TO/He.pbe.UPF'})
guess = dict(InitialGuess=1, InitialFilenames='/PATH/TO/He.pbe.UPF')
scf = dict(IterateMaxCycle=50, ConvergenceType='Energy',
ConvergenceTolerance=0.000001, EnergyDecomposition=1,
ExchangeCorrelation={
'XFunctional': 'LDA_X',
'CFunctional': 'LDA_C_PW'},
Diagonalize={'Tolerance': 1e-7},
Mixing={'MixingType': 'Density', 'MixingParameter': 0.3,
'MixingMethod': 1})
he = Atoms("He", positions=[[0.0, 0.0, 0.0]])
he.calc = ACE(command=ace_cmd, BasicInformation=basis,
Guess=guess, Scf=scf)
sample_parameters = he.calc.parameters
assert dict_is_subset(basis, sample_parameters['BasicInformation'][0])
assert dict_is_subset(guess, sample_parameters['Guess'][0])
assert dict_is_subset(scf, sample_parameters['Scf'][0])
he.calc.set(BasicInformation={"Pseudopotential": {"UsingDoubleGrid": 1}})
sample_parameters = he.calc.parameters
assert dict_is_subset(
{"UsingDoubleGrid": 1},
sample_parameters['BasicInformation'][0]["Pseudopotential"])
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