Participants
Goals
Updates from MolSSI - Public QCArchive
User questions / issues, new submissions
Infrastructure needs / advances
Discussion topics
Item | Presenter | Notes |
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MolSSI - Public QCArchive | Ben |
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User questions / issues |
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Action items
- David Dotson will identify case in
OpenFF Full Optimization Benchmark 1
in which result fails to parse in client, share with Ben, determine appropriate fix in PR against QCFractal - Trevor Gokey will share with Ben the next time he sees a
connection refused
issue with the public server instance - Joshua Horton will identify impacted IDs from
OpenFF Industry Benchmark Season 1 v1.0
in which implicit hydrogens in the CMILES sit alongside explicit hydrogens - Joshua Horton will create a QCSubmit filter for the implicit-explicit hydrogens CMILES cases, generally used for data export for fitting and other activities
- Jeffrey Wagner will identify cases exhibiting implicit hydrogens in CMILES alongside explicit hydrogens in the submission dataset; use these to inform how these should be handled in the toolkit
- Jeffrey Wagner will raise issue on
openff-benchmark
that CMILES such with a mix of implicit and explicit hydrogens (or really any implicit hydrogens) should be filtered out by validation component
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