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2022-08-31 Thompson/Wagner Check-in meeting notes

2022-08-31 Thompson/Wagner Check-in meeting notes

Owned by Jeffrey Wagner, created
Last updated: Aug 31, 2022
1 min read

Participants

  • @Matt Thompson

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

General updates

 

Working session on toolkit showcase

  • speed

    • Current runtime is way too long, eats up CI runners. Until that gets resolved let’s disable showcase tests.

      • We can halve solvent padding

    • Related to ?

    • JW – MAybe unrelated to this - Showcase is likely slow because it has (small number of large molecules) + (huge FF). This is slow because it has (large number of small molecules). I think this is particularly important to get right because this if how we’ll do FF fitting.

  • crash resolution





Action items

Decisions