def test_from_mol(self):
pmg_mol = Molecule(['C', 'O', 'O'], [[0, 0, 0], [-1, 0, 0], [1, 0, 0]])
meg_mol = MEGNetMolecule.from_pymatgen(pmg_mol)
self.assertTrue(meg_mol == self.molecule)
def setUpClass(cls):
cls.molecule = MEGNetMolecule(['C', 'O', 'O'], [[0, 0, 0], [-1, 0, 0], [1, 0, 0]])
cls.model = MEGNetModel.from_file(os.path.join(CWD, '../../../mvl_models/mp-2019.4.1/formation_energy.hdf5'))