2024-04-01 Mitchell/Wagner Check-in meeting notes

General updates

• JW –

  • Please clockify for March

  • We should switch openff-docs to your ownership

    • Done

  • How did CZI go?

    • JM – Didn’t get it

  • Can you consistently reproduce showcase charge assignment bug? I’m losing my sanity.

    • JM – Was 100% reproducible on my local machine - Did it like a dozen times. I think it was reproducible in CI too but I’m not 100% sure.

    • JW – Starting at this from a high level - This is important until NAGL becomes the primary charge assignment method, which will hopefully be in the next few months. So this can be kind of a band aid solution.

    • …

    • We’ll try using OMP_NUM_THREADS=2. JM will open a PR to docs to try CI with this change. JW will update the bandaid-1842 branch of OFFTK to have this change.

  • We should add “making sure openff-docs CI is green” a top priority for you

    • JM – Agree

• JM –

  • NAGL can’t charge proteins - Memory usage explodes and it never finishes

    • JW – Hm, you should open an issue for this. Probably due to tautomer enumeration

    • JM – Will do. I’ll also find a smaller protein

  • RNA example working from PDB - Now uses pre-prepared solvated PDB

    • JW – Looks great

    • JM – Could load using custom substructures API?

    • …

    • JW – I wouldn’t recommend it. This is all pretty half baked right now.

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Trello

https://trello.com/b/dzvFZnv4/infrastructure