pointgroup 0.4.2

pointgroup module

PointGroup

Small utility to determine the point symmetry group of molecular geometries

Features

• Get point symmetry group label
• Pure python implementation

Requisites

• numpy

Simple example

from pointgroup import PointGroup


pg = PointGroup(positions=[[ 0.000000,  0.000000,  0.000000],
                           [ 0.000000,  0.000000,  1.561000],
                           [ 0.000000,  1.561000,  0.000000],
                           [ 0.000000,  0.000000, -1.561000],
                           [ 0.000000, -1.561000,  0.000000],
                           [ 1.561000,  0.000000,  0.000000],
                           [-1.561000,  0.000000,  0.000000]], 
                symbols=['S', 'F', 'F', 'F', 'F', 'F', 'F'])

print('Point group: ', pg.get_point_group())

Acknowledgments

This utility adapts a code originally written by Efrem Bernuz

Contact info

Abel Carreras
[e-mail]

Donostia International Physics Center (DIPC)
Donostia-San Sebastian (Spain)