duartegroup/autodE: 1.2.0

• Main Authors: Tom Young, Kjell Jorner, dpregeljc
• Format: Software
• Language: unknown
• Published: 2022
• Subjects: Orca
• Online Access: https://zenodo.org/record/6014454; https://doi.org/10.5281/zenodo.6014454

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