1.2.0
Major updates some of which break backwards compatibility. Includes refactoring, usability and feature updates. See https://duartegroup.github.io/autodE/changelog.html
What's Changed
- Unify PESs in #98
- Keyword type inference in #100
- QChem wrapper in #101
- Numerical hessians by #102
- Modify Calculation get_energy in #105
- Improve Molecule constructor in #106
- IDPP for NEB in #104
- Improve TS guess functions in #108
- User features in #111
- Adds ORCA version extraction in #109
- Refactor multistep reaction in #110
- Gaussian wrapper bugfix 🐞 in #112
- Improve examples in #107
- Initial on-board optimisations in #85
- Documentation update in #116
- MOPAC input fix 🐞 in #115
- Allow free energy profiles with association complexes in #120
- Check for sufficient available memory in #119
- Add default low_sp keywords in #121
- Update documentation in #122
- Improve unit test coverage in #124
Full Changelog: v1.1.3...v1.2.0