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import pytest
@pytest.fixture()
def calc_params_NiH():
calc_params = {}
calc_params["lmpcmds"] = [
"pair_style eam/alloy",
"pair_coeff * * NiAlH_jea.eam.alloy Ni H",
]
calc_params["atom_types"] = {"Ni": 1, "H": 2}
calc_params["log_file"] = "test.log"
calc_params["keep_alive"] = True
return calc_params
@pytest.fixture()
def dimer_params():
dimer_params = {}
a = 2.0
dimer_params["symbols"] = "Ni" * 2
dimer_params["positions"] = [(0, 0, 0), (a, 0, 0)]
dimer_params["cell"] = (1000 * a, 1000 * a, 1000 * a)
dimer_params["pbc"] = (False, False, False)
return dimer_params
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