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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 |
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New submissions |
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ML dataset for OpenMM | Pavan |
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