Published February 8, 2022
| Version v1.2.0
Software
Open
duartegroup/autodE: 1.2.0
Description
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 https://github.com/duartegroup/autodE/pull/98
- Keyword type inference in https://github.com/duartegroup/autodE/pull/100
- QChem wrapper in https://github.com/duartegroup/autodE/pull/101
- Numerical hessians by https://github.com/duartegroup/autodE/pull/102
- Modify Calculation get_energy in https://github.com/duartegroup/autodE/pull/105
- Improve Molecule constructor in https://github.com/duartegroup/autodE/pull/106
- IDPP for NEB in https://github.com/duartegroup/autodE/pull/104
- Improve TS guess functions in https://github.com/duartegroup/autodE/pull/108
- User features in https://github.com/duartegroup/autodE/pull/111
- Adds ORCA version extraction in https://github.com/duartegroup/autodE/pull/109
- Refactor multistep reaction in https://github.com/duartegroup/autodE/pull/110
- Gaussian wrapper bugfix 🐞 in https://github.com/duartegroup/autodE/pull/112
- Improve examples in https://github.com/duartegroup/autodE/pull/107
- Initial on-board optimisations in https://github.com/duartegroup/autodE/pull/85
- Documentation update in https://github.com/duartegroup/autodE/pull/116
- MOPAC input fix 🐞 in https://github.com/duartegroup/autodE/pull/115
- Allow free energy profiles with association complexes in https://github.com/duartegroup/autodE/pull/120
- Check for sufficient available memory in https://github.com/duartegroup/autodE/pull/119
- Add default low_sp keywords in https://github.com/duartegroup/autodE/pull/121
- Update documentation in https://github.com/duartegroup/autodE/pull/122
- Improve unit test coverage in https://github.com/duartegroup/autodE/pull/124
Full Changelog: https://github.com/duartegroup/autodE/compare/v1.1.3...v1.2.0
Files
duartegroup/autodE-v1.2.0.zip
Files
(21.5 MB)
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md5:e6c42b431e977b43427797d2dfc2f8b6
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Additional details
Related works
- Is supplement to
- https://github.com/duartegroup/autodE/tree/v1.2.0 (URL)