Releases: molssi-seamm/structure_step
Releases · molssi-seamm/structure_step
Bugfixes & internal changes
- 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
- Added energy, etc. to results
- Added more detail to printed output
- Fixed bugs with the GUI and with labeling substeps.
Added geomeTRIC minimizer
- Added transition states as a target
- Added the geomeTRIC minimizer
- Rationalized the convergence criteria, allowing them to be used across minimizers.
Initial working release.
Merge pull request #1 from molssi-seamm/dev Fixing dependencies and versioneer