Participants
Ben Pritchard
Goals
User questions/issues, new submissions
Science support needs
Infrastructure needs / advances
Discussion topics
Item | Presenter | Notes |
---|---|---|
Incomplete #173 | Pavan |
|
Production env updated to new psi4 with iodine fixes | Pavan |
|
Aniline 2D impropers #197 | Josh |
|
Timeout issues | Trevor |
|
Error cycling as a policy implementation on Collections | David |
|
Upping iterations on live calculations | Pavan |
|
Action items
- David Dotson will investigate #173 dual issues (see notes for detailed findings)
- David Dotson will create PR for CI against
psi4
-containing prod environments, runopenff-qcsubmit
tests; updatepsi4
in prod envs to newest available Linux version - David Dotson will review and merge #197
- Trevor Gokey will try reducing thread count, increasing per-request result count, for Hessian pulls; report issues or if he finds a sweet spot in performance without timeouts
- David Dotson will articulate automatic error cycling as a policy attached to Collections as a new feature in QCFractal
- David Dotson will articulate mutability of convergence iterations as an issue on QCFractal in the context of upcoming Server and Client functionality
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