class VoronoiAnalysisTest(PymatgenTest):
def setUp(self):
self.ss = Xdatcar(os.path.join(test_dir, 'XDATCAR.MD')).structures
self.s = self.ss[19]
self.va = VoronoiAnalysis(cutoff=4.0)
def test_voronoi_analysis(self):
# Check for the Voronoi index of site i in Structure
single_structure = self.va.voronoi_analysis(self.s, n=5)
self.assertIn(single_structure.view(), np.array([5,4,2,5,3,1,0,2]).view(),
"Cannot find the right polyhedron.")
# Check for the presence of a Voronoi index and its frequency in
# a ensemble (list) of Structures
ensemble = self.va.from_structures(self.ss,step_freq=2,most_frequent_polyhedra=10)
self.assertIn(('[2 3 3 3 1 1 0 0]', 6),
ensemble, "Cannot find the right polyhedron in ensemble.")
def setUp(self):
self.ss = Xdatcar(os.path.join(test_dir, 'XDATCAR.MD')).structures
self.s = self.ss[19]
self.va = VoronoiAnalysis(cutoff=4.0)