Labels

• bug

  bug

  Something isn't working

• censo

  censo

  Related to the command-line energetic sorting of conformer rotamer ensembles

• crest

  crest

  Related to the conformer–rotamer ensemble sampling tool

• duplicate

  duplicate

  This issue or pull request already exists

• enhancement

  enhancement

  New feature or request

• enso

  enso

  Related to the energetic sorting of conformer rotamer ensembles

• external

  external

  External dependents on software documented here

• good first issue

  good first issue

  Good for newcomers

• help wanted

  help wanted

  Extra attention is needed

• invalid

  invalid

  This doesn't seem right

• qcxms

  qcxms

  Related to the mass spectrometry program package

• question

  question

  Further information is requested

• stda

  stda

  Related to the stda program for computing excited states and response functions

• wontfix

  wontfix

  This will not be worked on

• xtb

  xtb

  Related to the extended tight binding program package