Peter Spackman
Results
2
issues of
Peter Spackman
Following from #4 Just need to add some convenience methods to filter $d_e$/$d_i$ fingerprints by element. Should be straightforward.
enhancement
Space group F d d d for sulfur (S8) allotrope in space group 70 doesn't detect/figure out the origin choice based on the symmetry operations. Should also write out the...