...
- Trevor Gokey will make issue on
geomeTRIC
with memory usage observations, in particular B-matrices piling up - David Dotson will address
geomeTRIC
memory leaks, likely starting with allowing B-matrices be dropped after use (or limiting their caching) - David Dotson will add ability to set submission compute tag on Github PR declaratively; in particular, want to be able to split on high-mem, low-mem
- David Dotson will add a way to get compute tags, list of tasks represented in each, from
FractalClient
- David Dotson will add ability to set submission priority on Github PR declaratively
- David Dotson will add ability to change priority, compute tag on services, e.g. TorsionDrives
- David Dotson will make PR to QCSubmit changing submission to a ProcessPool over ThreadPool
- David Dotson will add multiple PR templates (new submission, compute expansion, infrastructure modification) to improve user experience on
qca-dataset-submission
- Joshua Horton will add input file
selected_mol2s
to TorsionDrive benchmark consolidation submission - Joshua Horton will proceed forward with
openff-qcsubmit
0.3.x as desired; benchmarking will stay on 0.2.x, and unlikely requires patches or backports for this season - Trevor Gokey will PR starter notebooks for Optimizations, TorsionDrives, to
openff-qcsubmit
when satisfied with functionality
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