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workflows

This is a playground for me aiming at setting up my own workflow to automatize a gimic integral calculation over a bond.

You need in the same directory the following files:

coord.xyz get_int.py func.py XDENS MOL

Usage of the script is: python get_int.py --atoms X,Y --fix Z

XY are the atom indices of the bond you are interested in Z is the atom index of the fixpoint which should be on the left side when the bond XY is oriented to the right.