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version 2.0.3
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@bobbypaton bobbypaton released this 26 Sep 15:18
· 350 commits to master since this release
v2.0.3
2d81097
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Learn about vigilant mode.

Features since last update:

  • Imaginary frequency analysis
  • Boltzmann weighting
  • Selectivity prediction from multiple structures
  • Improved printing including CSV option
  • Total CPU time from all calculations, including single points
  • Single point corrections include Orca output
  • reads COSMO-RS solvation free energies
  • collected xyz output
  • installation via pip install goodvibes
  • installation via conda -c patonlab goodvibes
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