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Updates from Molssi | BP: Worked on qcfractal-next branch. Dataset view may get a new life, you can download a whole dataset file and work on it. BP: Staging server is going good, stopped compute since everything works perfectly. Worked with DD on sorting the qca-pipeline imports and any blockers to move to qcfractal-next. DD: Yeap, I made new PRs to qcsubmit as well on the qca-dataset-submission-next (mirror of our original repo). BP: Users of QCA can give general feedback, may reach out to a wider audience. Adding view is a faster way to retrieve data now.
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Infrastructure needs/advances | DD: I’ve got some PRs up on the mirrorred repo, will get them into master and test out with production managers. CC/JH: Sounds good! DD: Bert De Groot’s MPI cluster will be coming soon to help with our compute.
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Throughput status | OpenFF Protein Capped 1-mer Sidechains v1.2: 42/46 from 39 last week SPICE PubChem Set 2 Single Points Dataset v1.2: 121086 from 108311, almost complete, around 200+ remaining. SPICE PubChem Set 3 Single Points Dataset v1.2: 13219 from 400
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User questions/issues | Convert single points datasets to HDF5,
JH: removing that fletcher argument works, tested it out DD: @BP, is it possible to do a patch release? BP: Let me check why the argument is there? JH: It is to check for file corruption, but the tests pass with my change BP: May be in qcf-next I will do away with hdf5 functionality and let users build their custom hdf5 files. JH: I'm interested in building large datasets with specified elements covered. BP: Building heterogeneous datasets is a good idea, may need more work, will think about it. DD: I can go ahead and make the PR with the change in fletcher32 argument, any other things to keep in mind?
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Science support needs | JH: Pyscf in qcengine to use DM21? DD: May be we can create a stub PR to build the harness. BP: Yeah, there is an open issue from John. I will ask around if anyone can take a look.
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