openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
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Export basic datasets to hdf5 #196

Open jthorton opened 2 years ago

jthorton commented 2 years ago

Description

This PR adds the ability to export basic datasets to hdf5 files, currently, we extract the energies and gradients but more properties could be included in future.

Layout

Each molecule has its own group under its fixed hydrogen layer inchikey with the following datasets:

Todos

Notable points that this PR has either accomplished or will accomplish.

Questions

Status

codecov[bot] commented 2 years ago

Codecov Report

Merging #196 (6907573) into main (fff7590) will decrease coverage by 0.86%. The diff coverage is 3.03%.

mattwthompson commented 9 months ago

I know this is old, but I bet this is still doable with a quick rebase/update. Still interested?