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Make cclib an optional dependency #31

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schneiderfelipe opened this issue May 23, 2020 · 1 comment
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Make cclib an optional dependency #31

schneiderfelipe opened this issue May 23, 2020 · 1 comment
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@schneiderfelipe
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Initially, I wanted to exclusively use cclib for reading logfiles. Unfortunately, this was not possible and I patched the cclib output when reading ORCA logfiles. As such, cclib might become an optional dependency for reading logfiles other than ORCA generated ones.

When doing this, I might need to test some logfiles from at least one open source package (NWChem or Psi4 are fine).

@schneiderfelipe schneiderfelipe self-assigned this May 23, 2020
@schneiderfelipe schneiderfelipe added the enhancement New feature or request label May 23, 2020
@schneiderfelipe schneiderfelipe added this to To do in Quality control via automation May 23, 2020
@schneiderfelipe schneiderfelipe modified the milestones: 1.1, 1.0 May 23, 2020
@schneiderfelipe schneiderfelipe modified the milestones: 1.0, 1.1 Nov 12, 2020
@schneiderfelipe
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In the current state of things, cclib is necessary (and extremely useful). It will probably read xtb files in the future (cclib/cclib#789 and cclib/cclib#808), making part of our "add-on" parser unnecessary. Closing.

Quality control automation moved this from To do to Done Dec 29, 2021
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