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fix test
1 parent 1fc974d commit 1c750d9

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Lines changed: 5 additions & 6 deletions

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tests/core/calculate/test_ase_calculator.py

Lines changed: 5 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -493,23 +493,22 @@ def test_formation_energy_calculator_missing_element_raises_error(
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water_molecule.get_potential_energy()
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def test_formation_energy_calculator_mp_corrections_omat_task(
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bulk_atoms, single_mlip_predict_unit
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):
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def test_formation_energy_calculator_mp_corrections_omat_task(single_mlip_predict_unit):
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"""Test MP corrections with FormationEnergyCalculator for OMat task."""
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base_calc = FAIRChemCalculator(single_mlip_predict_unit, task_name="omat")
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try:
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# With corrections (should default to True for omat)
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atoms = bulk("MgO", "rocksalt", a=4.213)
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formation_calc_corrected = FormationEnergyCalculator(
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base_calc, apply_corrections=None
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)
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bulk_atoms.calc = formation_calc_corrected
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atoms.calc = formation_calc_corrected
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corrected_energy = bulk_atoms.get_potential_energy()
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# Without corrections
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atoms = bulk("MgO", "rocksalt", a=4.213)
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formation_calc = FormationEnergyCalculator(base_calc, apply_corrections=False)
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bulk_atoms.calc = formation_calc
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atoms.calc = formation_calc
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energy = bulk_atoms.get_potential_energy()
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assert isinstance(energy, float)

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