Ejemplos de get_voronoi_nodes en Python

Ejemplo n.º 1

 def test_get_voronoi_nodes(self):
     vor_node_struct, vor_edge_center_struct, vor_face_center_struct = \
         get_voronoi_nodes(self.structure, self.rad_dict)
     self.assertIsInstance(vor_node_struct, Structure)
     self.assertIsInstance(vor_edge_center_struct, Structure)
     self.assertIsInstance(vor_face_center_struct, Structure)
     print(len(vor_node_struct.sites))
     print(len(vor_face_center_struct.sites))

Ejemplo n.º 2

Archivo: test_zeopp.py Proyecto: Lightslayer/pymatgen

 def test_get_voronoi_nodes(self):
     vor_node_struct, vor_edge_center_struct, vor_face_center_struct = \
         get_voronoi_nodes(self.structure, self.rad_dict)
     self.assertIsInstance(vor_node_struct, Structure)
     self.assertIsInstance(vor_edge_center_struct, Structure)
     self.assertIsInstance(vor_face_center_struct, Structure)
     print (len(vor_node_struct.sites))
     print (len(vor_face_center_struct.sites))

Ejemplo n.º 3

Archivo: test_zeopp.py Proyecto: CompRhys/pymatgen

 def test_get_voronoi_nodes(self):
     (
         vor_node_struct,
         vor_edge_center_struct,
         vor_face_center_struct,
     ) = get_voronoi_nodes(self.structure, self.rad_dict)
     self.assertIsInstance(vor_node_struct, Structure)
     self.assertIsInstance(vor_edge_center_struct, Structure)
     self.assertIsInstance(vor_face_center_struct, Structure)

Ejemplo n.º 4

    def get_voronoi_structures(self):
        radii = self.get_atomic_radii()

        with suppress_stdout():
            nodes, edge_center, face_center = zeopp.get_voronoi_nodes(
                self._structure, radii, probe_rad=self.probe_radius
            )

        return nodes, edge_center, face_center