def test_vasp_calling(cmd, poscar):
cleanup_vasp_run()
structure = dft_input_to_structure(poscar)
forces1 = run_dft('.', cmd, structure=structure, en=False)
forces2, energy2 = run_dft('.', cmd, structure=structure, en=True)
forces3 = parse_dft_forces('./test_files/test_vasprun.xml')
forces4, energy4 = parse_dft_forces_and_energy(
'./test_files/test_vasprun.xml')
vr_step = Vasprun('./test_files/test_vasprun.xml').ionic_steps[-1]
ref_forces = vr_step['forces']
ref_energy = vr_step['electronic_steps'][-1]['e_0_energy']
assert len(forces1) == len(ref_forces)
assert len(forces2) == len(ref_forces)
assert len(forces3) == len(ref_forces)
assert len(forces4) == len(ref_forces)
for i in range(structure.nat):
assert np.isclose(forces1[i], ref_forces[i]).all()
assert np.isclose(forces2[i], ref_forces[i]).all()
assert np.isclose(forces3[i], ref_forces[i]).all()
assert np.isclose(forces4[i], ref_forces[i]).all()
assert energy2 == ref_energy
assert energy4 == ref_energy
cleanup_vasp_run()
def test_vasp_calling_fail(cmd, poscar):
structure = dft_input_to_structure(poscar)
with raises(FileNotFoundError):
_ = run_dft('.', cmd, structure=structure, en=False)