def test_structure_atomic(self):
atoms = Atoms("Fe1", positions=np.zeros((1, 3)), cell=np.eye(3))
lmp_structure = LammpsStructure()
lmp_structure._el_eam_lst = ["Fe"]
lmp_structure.structure = atoms
self.assertEqual(
lmp_structure._dataset["Value"],
[
"Start File for LAMMPS",
"1 atoms",
"1 atom types",
"",
"0. 1.000000000000000 xlo xhi",
"0. 1.000000000000000 ylo yhi",
"0. 1.000000000000000 zlo zhi",
"",
"Masses",
"",
"1 55.845000",
"",
"Atoms",
"",
"1 1 0.000000000000000 0.000000000000000 0.000000000000000",
"",
],
)
def test_structure_atomic(self):
atoms = Atoms('Fe1', positions=np.zeros((1, 3)), cell=np.eye(3))
lmp_structure = LammpsStructure()
lmp_structure._el_eam_lst = ['Fe']
lmp_structure.structure = atoms
self.assertEqual(lmp_structure._dataset['Value'], [
'File for LAMMPS', 'atoms', 'atom types', '',
'1.000000000000000 xlo xhi', '1.000000000000000 ylo yhi',
'1.000000000000000 zlo zhi', '', '', '', '55.845001', '', '', '',
'1 0.000000000000000 0.000000000000000 0.000000000000000', ''
])
def test_structure_charge(self):
atoms = Atoms('Fe1', positions=np.zeros((1, 3)), cell=np.eye(3))
atoms.add_tag(charge=2.0)
lmp_structure = LammpsStructure()
lmp_structure.atom_type = 'charge'
lmp_structure._el_eam_lst = ['Fe']
lmp_structure.structure = atoms
self.assertEqual(lmp_structure._dataset['Value'], [
'Start File for LAMMPS', '1 atoms', '1 atom types', '',
'0. 1.000000000000000 xlo xhi', '0. 1.000000000000000 ylo yhi',
'0. 1.000000000000000 zlo zhi', '', 'Masses', '', '1 55.845001',
'', 'Atoms', '',
'1 1 2.000000 0.000000000000000 0.000000000000000 0.000000000000000',
''
])
