Page Comparison

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• Pavan Behara

• David Dotson

• Ben Pritchard

• Jeffrey Wagner

• Chapin Cavender

• Simon Boothroyd

Goals

• Updates from MolSSI

  • BP & DD production testing the new QCF rc.

• New submissions

  • SB’s single points with wavefunctions, OpenFF ESP Fragment Conformers v1.0, 63K small molecules (~<15 heavy atoms).

• User questions/issues

  • pubchem sets 2-6 resubmission/record modification to remove wavefunctions

• Science support needs

• Infrastructure needs/advances

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•  David Dotson will send Ben a script for retagging, reprioritization to low of pubchem sets 2 - 5 for storage issue mitigation
•  David Dotson will work with Ben to finish out QCFractal#700 for manager graceful shutdown
•  David Dotson will add

Decisions