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@amcadmus amcadmus released this 06 Apr 05:52
· 383 commits to master since this release
0.2.0
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Learn about vigilant mode.

New features:

  • Replace atoms with certain name by atoms with another type. #120
  • Parse virial of cp2k #113
  • Export energy, forces and virials to ASE atoms #121
  • Running coordination number #122

Improvements:

  • Switch to github action for unittest. Do not support py3.5 anymore.

Bug fixings

  • cp2k coordinate unit conversion #127
  • cp2k double cell bug and no virial information case #118
  • fix bug in reading forces from OUTCAR #132
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