2021-01-29 Benchmarking deployment check in

Tech support Qs

• Swope – s99F case sensitivity

  • The previous fix will have handled the optimize execute pathway, but the server-based pathway will hit trouble in qcsubmit. JH will make a new release of this ASAP.

  • DD reproduced issue locally

  • JH is making a qcsubmit release for this now. This process will also require some changes to openff-benchmark, which DD will review and merge.

• TF – Missing TFD entries

  • No follow up when files were requested

  • DD tried to reproduce locally, failed.

  • JW sees this issue when he does ethanol with one conformer

    • Is this because there’s just one conformer, or because there are no 4-heavy-atom torsions?

      • TF’s problem isn’t not the 4-heavy-atom thing

      • DD has some single-conformer molecules from his set, but tehy didn’t show this issue

      • We are unable to explain TF’s error and will need his files to debug.

• Schindler QM keyword mismatch

  • Case-sensitive?

  • DD is checking

  • Solved – Needed to have matched_ in the method name

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Feature requests

• XL – Use ANI?

  • DD – No. Would substantially increase infrastructure complexity.

  • DD will reply on Slack

• Coverage report segmentation?

  • JW – I am strongly against this. GT and DH are the “scientific owners” for the project, so they should make the call.

• IC – Final report format?

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Deployment decisions

• Go/No-Go on monday deployment?

  • Should we even try without resolution of dataset segmentation question?

    • Decision: We will prepare the packages for the monday release, but not upload them. Once Gary or David Hahn agrees to NOT use dataset segmentation, we’ll push the new packages to production channels. If they DO want to use dataset segmentation, then launch day will be pushed back a week.

  • Synchronous meeting with partners required?

• Should we make a new release from master immediately?

  • Is b3lyp-d3bj capitalization correct in all steps?

    • DD – Yes

• Change default step numbering?