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Add wb97x-D to NAGL2 timing benchmark #396
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QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
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QCSubmit Validation Report
QC Specification Report
QCSubmit version information(click to expand)
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Sorry for the delay -- I got slightly sidetracked by forgetting which metadata in the Dataset was important to QCArchive. Everything LGTM! And I raised #398 as notes for future reviewers.
"dataset_tags": [ | ||
"openff" | ||
], |
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Checking the code I'm not sure this winds up actually mattering, FYI (since we were discussing it earlier) -- as documented in #398 the only data that can be updated with compute.json is the compute spec, priority, and compute tag.
Compute Expansion Checklist
compute*.json
; may feature a compression extension, such as.bz2