def test_geometry_from_ase_atoms_single(device):
"""Check single system instances can be instantiated from ase.Atoms objects."""
# Create an ase.Atoms object
atoms = molecule('CH4')
# Check 1: Ensure that the from_ase_atoms method correctly constructs
# a geometry instance. This includes the unit conversion operation.
geom_1 = Geometry.from_ase_atoms(atoms, device=device)
check_1 = np.allclose(geom_1.positions.sft(), atoms.positions * length_units['angstrom'])
assert check_1, 'from_ase_atoms did not correctly parse the positions'
# Check 2: Check the tensors were placed on the correct device
check_2 = (geom_1.positions.device == device
and geom_1.atomic_numbers.device == device)
assert check_2, 'from_ase_atoms did not place tensors on the correct device'
def test_geometry_from_ase_atoms_batch(device):
"""Check batch instances can be instantiated from ase.Atoms objects."""
# Create an ase.Atoms object
atoms = [molecule('CH4'), molecule('H2O')]
ref_pos = pack([torch.tensor(i.positions) for i in atoms]).sft()
ref_pos = ref_pos * length_units['angstrom']
# Check 1: Ensure that the from_ase_atoms method correctly constructs
# a geometry instance. This includes the unit conversion operation.
geom_1 = Geometry.from_ase_atoms(atoms, device=device)
check_1 = np.allclose(geom_1.positions.sft(), ref_pos),
assert check_1, 'from_ase_atoms did not correctly parse the positions'
# Check 2: Check the tensors were placed on the correct device
check_2 = (geom_1.positions.device == device
and geom_1.atomic_numbers.device == device)
assert check_2, 'from_ase_atoms did not place tensors on the correct device'