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Achira dataset proposals | LM – Thanks for getting dipeptide dataset going. We want to run a few iterations of optimization to get high-energy confs partially minimized, but not all the way minimized. This is implemented in the geomeTRIC master branch, but not a release. So we’re working wiht LPW about getting a release cut. Once that’s out, we’ll submit a PR to QCSubmit to get it in there. I also discussed with JCl whether we want to expose generic cutoffs for energy/force. But QCSubmit PR will start after GeomeTRIC release. And after that we can help as much as you like with updating envs and such. It sounds like only the env on the qca-dataset-submission repo will need to be updated (since that’s where the datasets go into qcsubmit, so the keyword will need to be recognized)… The workers images will also need an update. JW – Probably good practice to push these updates anyway. JCl – It looks like the chodera lab will also want to do something like this, starting from high energy structures and doing partial opts as well. This is somewhere that having a force/energy cutoff may be more appropriate than having a strict n_step cutoff. So if this was of interest I could work with LM on adding tests for this. JW – Happy to have the energy/force cutoffs too, just be sure to test locally to ensure correct behavior and put something in the test suite.
LM – Submitted some regular opt datasets in the meantime, let me know if we can do anything else. LW – One of those was merged last Fri, is about 66% done. I’ll get started on the other one this week. JW – Last third may have something funky about them - Was seeing lots of container restarts but no tracebacks.
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Update dataset tracking | https://github.com/orgs/openforcefield/projects/2/views/1 |
MolSSI info | 2025-01-07 QCA User Meeting |
Update on clean force field releases | |
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