def test_from_directory(self): vi = VaspInput.from_directory(test_dir, optional_files={"CONTCAR.Li2O": Poscar}) self.assertEqual(vi["INCAR"]["ALGO"], "Damped") self.assertIn("CONTCAR.Li2O", vi) d = vi.to_dict vinput = VaspInput.from_dict(d) self.assertIn("CONTCAR.Li2O", vinput)
def test_from_directory(self): vi = VaspInput.from_directory(test_dir, optional_files={"CONTCAR.Li2O": Poscar}) self.assertEqual(vi["INCAR"]["ALGO"], "Damped") self.assertIn("CONTCAR.Li2O", vi) d = vi.to_dict vinput = VaspInput.from_dict(d) self.assertIn("CONTCAR.Li2O", vinput)
def test_to_from_dict(self): d = self.vinput.to_dict vinput = VaspInput.from_dict(d) comp = vinput["POSCAR"].structure.composition self.assertEqual(comp, Composition.from_formula("Fe4P4O16"))
def test_to_from_dict(self): d = self.vinput.to_dict vinput = VaspInput.from_dict(d) comp = vinput["POSCAR"].structure.composition self.assertEqual(comp, Composition.from_formula("Fe4P4O16"))