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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -493,23 +493,22 @@ def test_formation_energy_calculator_missing_element_raises_error(
493493 water_molecule .get_potential_energy ()
494494
495495
496- def test_formation_energy_calculator_mp_corrections_omat_task (
497- bulk_atoms , single_mlip_predict_unit
498- ):
496+ def test_formation_energy_calculator_mp_corrections_omat_task (single_mlip_predict_unit ):
499497 """Test MP corrections with FormationEnergyCalculator for OMat task."""
500498 base_calc = FAIRChemCalculator (single_mlip_predict_unit , task_name = "omat" )
501-
502499 try :
503500 # With corrections (should default to True for omat)
501+ atoms = bulk ("MgO" , "rocksalt" , a = 4.213 )
504502 formation_calc_corrected = FormationEnergyCalculator (
505503 base_calc , apply_corrections = None
506504 )
507- bulk_atoms .calc = formation_calc_corrected
505+ atoms .calc = formation_calc_corrected
508506 corrected_energy = bulk_atoms .get_potential_energy ()
509507
510508 # Without corrections
509+ atoms = bulk ("MgO" , "rocksalt" , a = 4.213 )
511510 formation_calc = FormationEnergyCalculator (base_calc , apply_corrections = False )
512- bulk_atoms .calc = formation_calc
511+ atoms .calc = formation_calc
513512 energy = bulk_atoms .get_potential_energy ()
514513
515514 assert isinstance (energy , float )
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