114 add support for pesscan calculations in ams#144

Merged

YHordijk merged 6 commits intomainfrom 114-add-support-for-pesscan-calculations-in-ams

Feb 29, 2024

+38

Commits on Feb 12, 2024

Added support for PESScan calculations. You can currently set the constraints for 1 PES coordinate.
YHordijk
committed

Commits on Feb 13, 2024

Commits on Feb 27, 2024

Added docstring for sumdists and difdists
YHordijk
committed

Commits on Feb 28, 2024

Added default post scripts to PESScans
YHordijk
committed