eljost/pysisyphus

Preoptimization & AFIR

eljost opened this issue · 0 comments

Preoptimization should be enabled for AFIR too. Currently, preoptimization only minimizes the first and last geom, which is a sensible choice before COS minimizations. But for AFIR with > 2 fragments this assumption is not justified. Preoptimization should be expanded to also support > 2 fragments.