From 8f9d07a3e55cccc74cc036676fe171afebe37de9 Mon Sep 17 00:00:00 2001 From: "Andrew S. Rosen" Date: Sun, 12 May 2024 15:21:13 -0700 Subject: [PATCH] Add a small test (#2133) --- src/quacc/calculators/vasp/params.py | 4 ++-- tests/core/calculators/vasp/test_vasp.py | 5 +++++ 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/src/quacc/calculators/vasp/params.py b/src/quacc/calculators/vasp/params.py index f0f47a13ce..cda4559d30 100644 --- a/src/quacc/calculators/vasp/params.py +++ b/src/quacc/calculators/vasp/params.py @@ -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: """ diff --git a/tests/core/calculators/vasp/test_vasp.py b/tests/core/calculators/vasp/test_vasp.py index 907aefbf7d..061aa7d3dc 100644 --- a/tests/core/calculators/vasp/test_vasp.py +++ b/tests/core/calculators/vasp/test_vasp.py @@ -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)