Release 3.0.0
·
5 commits
to master
since this release
Changes:
- Add Newton trajectory scans, searching for transition state guesses
- Add option to automatically select mode for transition state search based on important atoms
- Improved sanity checks before calculations
- Removed 'allow_unconverged' option and replaced with 'stop_on_error' option, which is now available in all tasks
- Allow Conan distribution
- Allow PyPI distribution