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Updates from MolSSI
QCFractal release + prod QCArchive upgrade
Compute
QM and MM workers on Lilac
ANI and MM workers on Newcastle
QM, MM, and QM-200g workers on PRP
New submissions
dipeptide dataset
imposed electric field in QM - wavefunction not stored for optimizations
ML dataset for OpenMM
User questions/issues
Science support needs
Infrastructure needs / advances
psi4
onconda-forge
Discussion topics
Item | Presenter | Notes | ||||||||
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Updates from MolSSI | Ben |
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Compute status | David |
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New submissions |
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ML dataset for OpenMM | Pavan |
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Action items
- Joshua Horton will spin up some
xtb
workers on Newcastle HPC - David Dotson will spin up some ANI workers on PRP
- David Dotson will fire off more high-memory jobs on Lilac
- David Dotson will pull
openff-qcsubmit
#172 to completion, given new QCFractal release - David Dotson will prepare a single-points dataset using the final geometries of Willa’s optimization dataset
- David Dotson will draft implementation of wavefunction retention for final geometry
ResultRecord
- Jeffrey Wagner will follow-up with Joshua Horton on
openff-toolkit
#1086 - Pavan Behara will draft first OpenMM ML dataset submission; reach out to group if issues encountered