Improvements:
- Use Sella as an optimizer allowing to use KinBot with any ase calculator.
- Allow running calculationss with ions (beta).
- Added new reaction family 'Intra_disproportionation'.
- Added new reaction family 'bimolec_disproportionation'.
- Enable the keep_chemids option to run kinbot only on specific species.
- Added the possibility to have method-specific queue templates.
- Allow the user to define the minimum negative frequency to accept as valid.
- Allow the user to define the threshold for a ring to be considered as flat.
- Added fallback value for bond length cutoff when the value is not hard coded.
- Improved the information displayed in kinbot.log file.
- Implemented a factory function to create StationaryPoint objects from an ase.Atoms object.
- Improved the filtering of different structures in homolytic scissions.
- Improved the identification of correct/incorrect jobs through advanced frequency analysis.
- Increase the general robustness of the code.
- Allow pes command to be run on mac computers.
- Updated examples.
- Updated README.
Bug fixes:
- Fixed bug with ZPE in L1 energies for conformers, species without them and correctly pick the lowest one.
- Fixed identification of unique conformers in multiconformer TST.
- Fixed bug with reactions tagged under skipped_reactions not being skipped.
- Fixed bug with duplicated frequencies when trying to correct failed calculations.
- Fixed bug with diverging IRC calculations.
- Fixed bug in IRC products.
- Fixed bug in energies for homolytic scissions.
- Fixed bug when computing statistics about L2-L3 energy differences.
- Fixed wrong db entry when reading the Hessian.
- Fixed bug for the identification of .com files.
- Fixed bug in barrierless reactions when generating the pesviewer input file.
- Fixed the LOT information written in MESS input files.
- Add memory specification in slurm template.
- Fixed errors when running in local mode.