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openforcefield / qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.
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fix ddx env #402

Open bismuthadams1 opened 2 weeks ago

bismuthadams1 commented 2 weeks ago

Previously running with the psi4 ddx env, all molecules failed validation qcengine: ValidationError: Following atoms are too close . This was encountered while spinning up the workers for this submission https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0.

Adding openff-toolkit fixed the issue, but specifically this seemed to downgrade qcfractal-compute and qcportal from 0.56 to 0.54.1

j-wags commented 2 weeks ago

Two quick things here -

  1. Let's make this a wholly new env yaml + docker image so it doesn't change the worker image for our in-flight datasets.
  2. I (7/10) would prefer that the env remain as clean/minimal as possible here - so if just pinning qcfractal=0.54 will do the trick, I'd prefer that over including openff-toolkit and its whole dependency tree
j-wags commented 2 weeks ago

I feel strongly on point 1 but @ntBre can feel free override me on point 2. Other than that I'll leave this to him to help finalize, review, and merge (or otherwise get these workers going).

ntBre commented 2 weeks ago

@bismuthadams1 I reapplied the rocket compute tag on #397, and it seems to be making very good progress on NRP without any of these errors. I'm going to hold off on this PR hoping that that continues to go smoothly. At the current rate it might even finish overnight.