diff --git a/tests/entries/test_mixing_scheme.py b/tests/entries/test_mixing_scheme.py index 185d8826cb5..bae936d81df 100644 --- a/tests/entries/test_mixing_scheme.py +++ b/tests/entries/test_mixing_scheme.py @@ -2014,6 +2014,18 @@ def test_processing_entries_inplace(self): MaterialsProjectDFTMixingScheme().process_entries(entries, inplace=False) assert all(e.correction == e_copy.correction for e, e_copy in zip(entries, entries_copy, strict=True)) + def test_run_type_variations(self): + """test that both 'r2SCAN' and 'R2SCAN' are valid run types in mixing scheme correction""" + # build a r2SCAN entry + R2SCAN_entry = ms_complete.scan_entries[0] + updated_dict = R2SCAN_entry.to_dict().update({'parameters':{'run_type':'r2SCAN'}}) + r2SCAN_entry = ComputedStructureEntry.from_dict(updated_dict) + # test that 'r2SCAN' is a valid run type + scheme = MaterialsProjectDFTMixingScheme() + assert r2SCAN_entry.parameters.get("run_type") in scheme.valid_rtypes_1 + scheme.valid_rtypes_2 + # test that 'R2SCAN' is a valid run type + assert R2SCAN_entry.parameters.get("run_type") in scheme.valid_rtypes_1 + scheme.valid_rtypes_2 + def test_check_potcar(self, ms_complete): """Entries with invalid or missing POTCAR raise error by default but should be ignored if check_potcar=False in MaterialsProjectDFTMixingScheme.