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2022-03-09 Industry Benchmarking meeting ntoes

2022-03-09 Industry Benchmarking meeting ntoes

Participants

  • @David Hahn

  • @David Dotson

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

General updates

  • DD – Made openff-benchmark release.

  • JW – Some sort of HDF5/h5py error when solving envs using mamba - Formally reported by me here, also seen by Simon. Ben Pritchard reports that the upcoming QCFractal release won’t have a hard dep on HDF5/h5py.

Manuscript update

  • DD – I still need to review this. How’s feedback looking? I see there are some comments from Mobley and CSchindler.

    • DH – Feedback is going directly to Lorenzo, I haven’t seen any feedback coming to me yet.

    • DD – Should we poke partners again for feedback?

    • DH – Lorenzo gave a deadline with his initial notification, so they’ll need to get feedback in by that window.

 

 

Action items

Decisions

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