def test_get_string(self): header = Header.from_string(HeaderTest.header_string) struc = header.struct central_atom = 'O' a = FeffAtoms(struc, central_atom) atoms = a.get_string() self.assertEqual(atoms.splitlines()[3].split()[4], central_atom, "failed to create ATOMS string")
def test_get_string(self): header = Header.from_string(HeaderTest.header_string) struc = header.struct central_atom = 'O' a = FeffAtoms(struc, central_atom) atoms = a.get_string() self.assertEqual(atoms.splitlines()[3].split()[4], central_atom, "failed to create ATOMS string")
def test_from_string(self): header = Header.from_string(HeaderTest.header_string) self.assertEqual(header.struct.composition.reduced_formula, "CoO", "Failed to generate structure from HEADER string")
def test_from_string(self): header = Header.from_string(HeaderTest.header_string) self.assertEqual(header.struct.composition.reduced_formula, "CoO", "Failed to generate structure from HEADER string")