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Bug/bindings fulfill requirements

Open danny305 opened this issue 4 years ago • 1 comments

This fixes the bug in issue #9.

I will submit a different PR for the python bindings for writing cif files.

danny305 avatar Jul 07 '21 16:07 danny305

Ah, I remember now why I put fulfill_requirements in the init! In Python, you can call calculate_charges multiple times and the fulfill_requirements would be executed again. The solution should check what requirements are already initialized and only do the rest.

krab1k avatar Jul 13 '21 16:07 krab1k