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Add a small test #2133

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merged 2 commits into from
May 12, 2024
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Merged

Add a small test #2133

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ccc78fb
Add a small test
Andrew-S-Rosen May 12, 2024
26808a1
Update params.py
Andrew-S-Rosen May 12, 2024
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4 changes: 2 additions & 2 deletions src/quacc/calculators/vasp/params.py
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Original file line number Diff line number Diff line change
Expand Up @@ -398,11 +398,11 @@ def __init__(
-------
None
"""
if atoms is None and prev_dir is None:
raise ValueError("Either atoms or prev_dir must be provided.")
self.atoms = atoms
self.prev_dir = prev_dir
self.structure = AseAtomsAdaptor.get_structure(atoms)
if atoms is None and prev_dir is None:
raise ValueError("Either atoms or prev_dir must be provided.")

def convert_dict_set(self, dict_set: DictSet) -> dict:
"""
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5 changes: 5 additions & 0 deletions tests/core/calculators/vasp/test_vasp.py
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Expand Up @@ -816,6 +816,11 @@ def test_preset_override():
assert calc.parameters.get("efermi") is None


def test_bad_pmg_converter():
with pytest.raises(ValueError, match="Either atoms or prev_dir must be provided"):
MPtoASEConverter()


def test_pmg_input_set():
atoms = bulk("Cu")
parameters = MPtoASEConverter(atoms=atoms).convert_dict_set(MPRelaxSet)
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