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Produce pandas.DataFrame out of logfiles
See original GitHub issueHi,
I’ve been using cclib for some time now and I often create a pandas.DataFrame object out of logfiles using cclib. This makes it very easy to deal with lots of results. Besides, this might fill a gap for machine learning. Would a simple function for it be a useful addition to cclib?
I have some initial code but I’m unsure if it would fit in this project. Some attributes are perfect for fitting in a table cell (e.g., freeenergy), while others might need some thought (e.g. atomcoords).
Issue Analytics
- State:
- Created 5 years ago
- Comments:13 (13 by maintainers)
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I wrapped
ccframein a script: https://gist.github.com/berquist/610f5245ec17d8da98e38f0c97fbdf3bNo, I think this issue can be closed. Thanks for accepting this idea!