Data processing [WIP] #21
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…from perturb_angle.py
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I'm interested in merging the "process_QMMM.py" to the main repository. I'm wondering if this can be reviewed/approved. :) |
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@jmaat I won't have time before Friday to review, but I can do it then. However, it looks like the Travis builds are failing so maybe you can try to fix that first? Let me or Vickie know if you need help with that. |
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This branch contains scripts that store and process data from output .xyz files from geomeTRIC torsion scans.