Add a small test (#2133)

Quantum-Accelerators · May 12, 2024 · 8f9d07a · 8f9d07a
1 parent 1424e3f
commit 8f9d07a
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Showing 2 changed files with 7 additions and 2 deletions.
diff --git 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
@@ -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)