revise tmqm openff curation#365
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chrisiacovella merged 5 commits intochoderalab:mainfrom Jul 2, 2025
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Pull Request Summary
This PR address a few bugs. As outlined in #364 , if we filter out all configurations in a record, we were writing an empty record to the hdf5 datafile (or well, only writing atomic numbers), which could potentially be problematic.
This also exposes the
gradient_clip_val(previously hard coded in), see #363 . This must now be set in the .toml file. This also revises the log_norm functionality (if true, it would result in a failure of the code due to calling a function that does not exist).Associated Issue(s)
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