Paul found bugs in the write_molden and in the compute_Exyz functions that he has a prospective fix for which should come in his next round of updates. Recording this now in case anyone runs into either of these issues before Paul's next changes are merged.
Paul found bugs in the write_molden and in the compute_Exyz functions that he has a prospective fix for which should come in his next round of updates. Recording this now in case anyone runs into either of these issues before Paul's next changes are merged.