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Release 3.0.0
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@reiher-research-group reiher-research-group released this 15 Dec 07:52
· 5 commits to master since this release
3.0.0
e8d58e5

Changes:

  • Add Newton trajectory scans, searching for transition state guesses
  • Add option to automatically select mode for transition state search based on important atoms
  • Improved sanity checks before calculations
  • Removed 'allow_unconverged' option and replaced with 'stop_on_error' option, which is now available in all tasks
  • Allow Conan distribution
  • Allow PyPI distribution
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