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openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
26 stars 4 forks source link

Export results to HDF5 #197

Open jthorton opened 2 years ago

jthorton commented 2 years ago

It would be very useful if the results once filtered could be exported to HDF5 for ML purposes, we will need to build a format that is easy to extend and captures the information we want. I have a very rough implementation in https://github.com/openforcefield/openff-qcsubmit/pull/196, see that PR for the data layout. I have also attached a HDF5 file made for the SPICE DES Monomers Single Points Dataset v1.1 using the first iteration of the data layout. qcsubmit.hdf5.txt

mattwthompson commented 9 months ago

I found this in the docs, which looks similar but requires more work of the user? https://github.com/openforcefield/openff-qcsubmit/blob/main/docs/input.md#demonstration