How to use the zeo.cluster.prune_voronoi_network_close_node function in ZEO
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materialsproject / pymatgen / pymatgen / io / zeopp.py View on Github 
with ScratchDir('.'):
name = "temp_zeo1"
zeo_inp_filename = name + ".cssr"
ZeoCssr(structure).write_file(zeo_inp_filename)
rad_flag = True
rad_file = name + ".rad"
with open(rad_file, 'w+') as fp:
for el in rad_dict.keys():
print("{} {}".format(el, rad_dict[el].real), file=fp)
atmnet = AtomNetwork.read_from_CSSR(
zeo_inp_filename, rad_flag=rad_flag, rad_file=rad_file)
# vornet, vor_edge_centers, vor_face_centers = \
# atmnet.perform_voronoi_decomposition()
red_ha_vornet = \
prune_voronoi_network_close_node(atmnet)
# generate_simplified_highaccuracy_voronoi_network(atmnet)
# get_nearest_largest_diameter_highaccuracy_vornode(atmnet)
red_ha_vornet.analyze_writeto_XYZ(name, probe_rad, atmnet)
voro_out_filename = name + '_voro.xyz'
voro_node_mol = ZeoVoronoiXYZ.from_file(voro_out_filename).molecule
species = ["X"] * len(voro_node_mol.sites)
coords = []
prop = []
for site in voro_node_mol.sites:
coords.append(list(site.coords))
prop.append(site.properties['voronoi_radius'])
lattice = Lattice.from_lengths_and_angles(
structure.lattice.abc, structure.lattice.angles)
vor_node_struct = Structure(with ScratchDir('.'):
name = "temp_zeo1"
zeo_inp_filename = name + ".cssr"
ZeoCssr(structure).write_file(zeo_inp_filename)
rad_flag = True
rad_file = name + ".rad"
with open(rad_file, 'w+') as fp:
for el in rad_dict.keys():
print("{} {}".format(el, rad_dict[el].real), file=fp)
atmnet = AtomNetwork.read_from_CSSR(
zeo_inp_filename, rad_flag=rad_flag, rad_file=rad_file)
#vornet, vor_edge_centers, vor_face_centers = \
# atmnet.perform_voronoi_decomposition()
red_ha_vornet = \
prune_voronoi_network_close_node(atmnet)
#generate_simplified_highaccuracy_voronoi_network(atmnet)
#get_nearest_largest_diameter_highaccuracy_vornode(atmnet)
red_ha_vornet.analyze_writeto_XYZ(name, probe_rad, atmnet)
voro_out_filename = name + '_voro.xyz'
voro_node_mol = ZeoVoronoiXYZ.from_file(voro_out_filename).molecule
species = ["X"] * len(voro_node_mol.sites)
coords = []
prop = []
for site in voro_node_mol.sites:
coords.append(list(site.coords))
prop.append(site.properties['voronoi_radius'])
lattice = Lattice.from_lengths_and_angles(
structure.lattice.abc, structure.lattice.angles)
vor_node_struct = Structure(ZEO
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