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@t-young31 t-young31 released this 08 Feb 20:53
· 104 commits to master since this release
v1.2.0
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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

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