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