diff --git a/tests/test_molecule.py b/tests/test_molecule.py index 3c068bf..eff4a9b 100644 --- a/tests/test_molecule.py +++ b/tests/test_molecule.py @@ -22,15 +22,15 @@ def test_run_pyscf(): assert h2.e_hf == pytest.approx(h2_ref_energy) assert np.allclose(h2.hcore, h2_ref_hcore) + def test_run_pyscf_molecule_xyz(): """Pyscf driver with xyz file""" - lih_ref_energy = -7.83561582555692 + lih_ref_energy = -7.83561582555692 lih = Molecule(xyz_file="lih.xyz") lih.run_pyscf() - - assert lih.e_hf == pytest.approx(lih_ref_energy) + assert lih.e_hf == pytest.approx(lih_ref_energy) @pytest.mark.skip(reason="psi4 doesn't offer pip install, so needs to be installed through conda or manually.")