def test_from_string(self):
header = Header.from_string(header_string)
self.assertEqual(
header.struct.composition.reduced_formula,
"CoO",
"Failed to generate structure from HEADER string",
)
def test_get_string(self):
header = Header.from_string(header_string)
struc = header.struct
central_atom = 'O'
a = Atoms(struc, central_atom, radius=10.)
atoms = str(a)
self.assertEqual(atoms.splitlines()[3].split()[4], central_atom,
"failed to create ATOMS string")
def test_get_string(self):
header = Header.from_string(header_string)
struc = header.struct
central_atom = 'O'
a = Atoms(struc, central_atom, radius=10.)
atoms = str(a)
self.assertEqual(atoms.splitlines()[3].split()[4], central_atom,
"failed to create ATOMS string")
def test_from_string(self):
header = Header.from_string(header_string)
self.assertEqual(header.struct.composition.reduced_formula, "CoO",
"Failed to generate structure from HEADER string")
