def _run_calc(atoms_in, theory, eref, forces=False, **kwargs):
atoms = atoms_in.copy()
calc = NWChem(label=theory, theory=theory, **kwargs)
atoms.calc = calc
assert_allclose(atoms.get_potential_energy(), eref, atol=1e-4, rtol=1e-4)
if forces:
assert_allclose(atoms.get_forces(),
calc.calculate_numerical_forces(atoms),
atol=1e-4,
rtol=1e-4)
# Delete all perm/scratch files to ensure tests are idempotent
for suffix in ['db', 'movecs', 'cfock', 'mp2nos', 't2']:
_try_delete(theory, theory, suffix)
for element in ['H', 'O']:
for suffix in ['psp', 'vpp', 'cpp', 'jpp']:
_try_delete(theory, element, suffix)
_try_delete(theory, element, 'basis', sep='_')
_try_delete(theory, 'junk', 'inp')
