Set missing spin and charge for Orb (ddmms#384)

Author: ElliottKasoar

ml_peg/calcs/molecular_crystal/CPOSS209/calc_CPOSS209.py

@@ -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()
 
@@ -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()
 

ml_peg/calcs/physicality/diatomics/calc_diatomics.py

@@ -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())