Skip to content

Releases: molssi-seamm/structure_step

Bugfixes & internal changes

20 Oct 16:07
5f4cc15
Compare
Choose a tag to compare
  • Reorganized the code, moving the ASE specific parts to seamm-ase.
  • Fixed formatting of output
  • Fixed typos in the references

Enhancement: improved output and added to results

15 Oct 21:49
4440884
Compare
Choose a tag to compare
  • Added energy, etc. to results
  • Added more detail to printed output
  • Fixed bugs with the GUI and with labeling substeps.

Added geomeTRIC minimizer

13 Oct 21:38
80f6755
Compare
Choose a tag to compare
  • Added transition states as a target
  • Added the geomeTRIC minimizer
  • Rationalized the convergence criteria, allowing them to be used across minimizers.

Initial working release.

04 Aug 18:27
751f88e
Compare
Choose a tag to compare
Merge pull request #1 from molssi-seamm/dev

Fixing dependencies and versioneer