duartegroup/autodE: 1.2.0 ...

• Main Authors: Young, Tom, Jorner, Kjell, Dpregeljc
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Zenodo 2022
• Subjects: Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.6014454; https://zenodo.org/record/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 ...