Completely rewrote the script, to actually parse the xml files instead of using the convoluted regex expressions. This should make the script more robust (e.g. to line breaks inside a tag) and also much more readable / editable.
Tested with 1) multi-species, 2) core potentials and 3) Hirshfeld vdW.
Completely rewrote the script, to actually parse the xml files instead of using the convoluted regex expressions. This should make the script more robust (e.g. to line breaks inside a tag) and also much more readable / editable. Tested with 1) multi-species, 2) core potentials and 3) Hirshfeld vdW.