def test_main():
atoms = bulk('C')
testname = 'stress_test'
calc = NWChem(
theory='pspw',
label=testname,
nwpw={
'lmbfgs': None,
'tolerances': '1e-9 1e-9'
},
)
atoms.set_calculator(calc)
assert_allclose(atoms.get_stress(),
calc.calculate_numerical_stress(atoms),
atol=1e-3,
rtol=1e-3)
# remove scratch files created by NWChem
os.remove(os.path.join(testname, 'junk.inp'))
os.remove(os.path.join(testname, testname + '.movecs'))
os.remove(os.path.join(testname, testname + '.db'))
for suffix in ['psp', 'vpp', 'vpp2']:
os.remove(os.path.join(testname, 'C.' + suffix))
