pointgroup module
Project description
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
abelcarreras83@gmail.com
Donostia International Physics Center (DIPC)
Donostia-San Sebastian (Spain)
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