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Set missing spin and charge for Orb #384

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Merged
joehart2001 merged 2 commits into from
Feb 21, 2026
Merged

Set missing spin and charge for Orb #384

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0299a56
Fix CPOSS209 default spin and charge
ElliottKasoar Feb 19, 2026
49daf38
Set default spin and charge for diatomics test
ElliottKasoar Feb 19, 2026
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5 changes: 5 additions & 0 deletions ml_peg/calcs/molecular_crystal/CPOSS209/calc_CPOSS209.py
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Original file line number Diff line number Diff line change
Expand Up @@ -70,6 +70,9 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None:

# Read crystal structure
solid = read(crystal_path, index=0)
# Set default charge and spin
solid.info.setdefault("charge", 0)
solid.info.setdefault("spin", 1)
solid.calc = copy(calc)
solid.get_potential_energy()

Expand Down Expand Up @@ -126,6 +129,8 @@ def test_lattice_energy(mlip: tuple[str, Any]) -> None:

# Read gas phases
molecule = read(molecule_path, index=0)
molecule.info.setdefault("charge", 0)
molecule.info.setdefault("spin", 1)
molecule.calc = copy(calc)
molecule.get_potential_energy()

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3 changes: 3 additions & 0 deletions ml_peg/calcs/physicality/diatomics/calc_diatomics.py
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Expand Up @@ -171,6 +171,9 @@ def run_diatomics(model_name: str, model) -> None:
[element1, element2],
positions=[(0.0, 0.0, 0.0), (0.0, 0.0, float(distance))],
)
# Set default charge and spin
atoms.info.setdefault("charge", 0)
atoms.info.setdefault("spin", 1)

atoms.calc = calc
energy = float(atoms.get_potential_energy())
Expand Down