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Small tweaks / fixes to Q-Chem parsing #2125

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merged 5 commits into from
May 3, 2021
Merged

Small tweaks / fixes to Q-Chem parsing #2125

merged 5 commits into from
May 3, 2021

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samblau
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@samblau samblau commented Apr 29, 2021

  • Modified encoding to avoid errors when opening Q-Chem output files
  • Fixed bug for reading force job outputs
  • Removed two outdated warnings

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Coverage Status

Coverage decreased (-0.6%) to 83.012% when pulling 9760bc5 on samblau:qchem into cb9854d on materialsproject:master.

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samblau commented Apr 30, 2021

Ready to review at your convenience @shyuep

@mkhorton mkhorton merged commit adb541c into materialsproject:master May 3, 2021
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mkhorton commented May 3, 2021

This looks good to me, thanks @samblau

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