def test_layered_compound(self):
structure = VASP5IO.parse_file(file_name=os.path.join(self.abs_path, "16234-O2Si1.vasp"))
# Run tessellation.
result = VoronoiTessellationCalculator.compute(structure,
radical=False)
# Test results.
total_vol = 0.0
for cell in result:
total_vol += cell.get_volume()
self.assertTrue(cell.geometry_is_valid())
vol_error = (total_vol - structure.volume()) / structure.volume()
self.assertAlmostEqual(0.0, vol_error, delta=1e-2)
def test_B(self):
structure = VASP5IO.parse_file(file_name=os.path.join(self.abs_path, "673-B1.vasp"))
# Run tessellation.
result = VoronoiTessellationCalculator.compute(structure,
radical=False)
# Test results.
total_vol = 0.0
for cell in result:
total_vol += cell.get_volume()
self.assertTrue(cell.geometry_is_valid())
self.assertAlmostEqual(structure.volume(), total_vol,
delta=total_vol * 0.01)
def test_ICSD_examples(self):
example = ["3315-Ge2Os2Th1", "1001-N1Y1", "11375-C2N1",
"12012-Ge2Ru2Tb1", "3778-Sr1Zn2", "4746-Cd1Cu4Er1"]
for e in example:
structure = VASP5IO.parse_file(file_name=os.path.join(self.abs_path, e +".vasp"))
# Run tessellation.
result = VoronoiTessellationCalculator.compute(structure,
radical=False)
# Test results.
total_vol = 0.0
for cell in result:
total_vol += cell.get_volume()
self.assertTrue(cell.geometry_is_valid())
vol_error = (total_vol - structure.volume()) / structure.volume()
self.assertAlmostEqual(0.0, vol_error, delta=1e-2)