2023-12-07 Mitchell/Wagner Check-in meeting notes

Owned by Josh Mitchell, created
Last updated: Dec 07, 2023
1 min read

Participants

  • @Josh Mitchell

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

General updates

  • JM – CZI application is done. Was stressful.

  • JM – Some health stuff over the past month, I’ll figure out how to put this in remote.

    • JW – Perfect, please do.

  • JW – I’m offline Monday. MT’s offline for next 7 days.

  • JW – Updating Bespokefit , some wonkiness with getting psi4 from conda-forge, also updating to QCF 0.50.

  • JW – Could you try the new install instructions on your linux machine?

mamba create -n bespokefit-env -c conda-forge/label/libint_dev -c conda-forge python=3.10 openff-bespokefit "qcportal <0.50" psi4 dftd3-python ambertools openff-bespoke executor run --smiles 'CC' --workflow --target-torsion '[C:1]-[C:2]'

  • JM – Looks good, runs for me.

Trello

 

To dos

  1. (high) CZI full application (due Dec 5)

  2. (high) Review+merge Topology loading cookbook PR

  3. (high) Add NaglToolkitWrapper to OpenFF Toolkit docs

  4. (due Dec 13 check in) Propose 3 workshops for Dec-Feb, including topic and format. (JW needs to report to ad board about this in Dec)

  5. (medium) RNA (openmmforcefields) + small mol/lipid (Sage) example (nucleic acid formulations are a hot topic, could get us funding/users) (details here)

 

Action items

Decisions

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