Update torsion scripts consistent with yammbs metrics updates#98
Update torsion scripts consistent with yammbs metrics updates#98
Conversation
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Unfortunately (#87) the best I have come up with is making a minimally-small dataset and firing it off as a submission in a PR. You can see some examples in recent messy PRs like #90 There is one floating around for optimizations but not yet one for torsions -- making one with a single torsion drive would probably be sufficient here and finish in decent runtime (1-2 minutes?). However if you don't have much time (or desire - would not be offended) to muck around in that I am happy to take over from here |
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Thanks! I may get some time towards the end of next week, but please go ahead and take over if you have time before then. |
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/run-torsion-benchmark torsion-dev/tmp.yaml "test torsion updates" |
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/run-torsion-benchmarks torsion-dev/tmp.yaml "test torsion updates" |
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A workflow has been dispatched to run the benchmarks for this PR.
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A workflow dispatched to run torsion benchmarks for this PR has just finished.
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/run-torsion-benchmarks torsion-dev/tmp.yaml devtools/env.yaml "test torsion updates" |
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A workflow has been dispatched to run the benchmarks for this PR.
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A workflow dispatched to run torsion benchmarks for this PR has just finished.
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/run-torsion-benchmarks torsion-dev/run.yaml devtools/env.yaml "test torsion updates" |
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A workflow has been dispatched to run the benchmarks for this PR.
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A workflow dispatched to run torsion benchmarks for this PR has just finished.
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/run-torsion-benchmarks torsion-dev/run.yaml devtools/env.yaml "test torsion updates" |
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A workflow has been dispatched to run the benchmarks for this PR.
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A workflow dispatched to run torsion benchmarks for this PR has just finished.
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/run-torsion-benchmarks torsion-dev/run.yaml devtools/env.yaml "test torsion updates" |
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A workflow has been dispatched to run the benchmarks for this PR.
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A workflow dispatched to run torsion benchmarks for this PR has just finished.
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2 participants
This updates the torsion script and automation consistent with openforcefield/yammbs#191.
I've tested locally by setting up a dummy submission dir and config, manually running
torsions.py, and checking the output. However, I wasn't sure best how to test/ add tests for the changes to the GitHub automation. Please let me know if you have any suggestions. Thanks!