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A bash script to calculate the point group of a molecule. Based on jmol.

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NotVinz/pointgroup_calc.sh

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Run from your terminal as:

./pointgroup_calc.sh filename.xyz
or
./pointgroup_calc.sh *.xyz

Sample input-output: The command:

./pointgroup_calc.sh *.xyz

in a folder containing three xyz files returns:

molfile all_atoms not_H
DCE1.xyz C2h C2h
DCE.xyz C2h C2h
xtx.xyz C2 C2

Credits to jmol, our Lord and Saviour

Written by Vincenzo Brancaccio, 2023

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A bash script to calculate the point group of a molecule. Based on jmol.

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