3723 → stuck for a few days → 4010 (back to regular pace of around 40 or so calcs a day)
DD – Also just now submitted a new batch of workers. Are there users?
PB – YW may be using parts of this dataset, but I haven’t heard from him yet. One external user mentioned that this dataset isn’t complete
User questions/issues
PB: Just for information, there is a user question about weird energies with psi4, it seems to be a threading issue with in-core algorithm calculations,
PB – I can’t reproduce the submitted issue, but it looks ilke psi4 can be erratic. The QC records show some conformer single point energies computer by UCI cluster being 20-30 hartrees lower than other confs.
DD – Which psi4 was the compute using?
PB – Currently it’s using 1.4 (?)
DD – How many records show this?
PB – User mentioned 40 confs out of 33000.
JW – Is it possible that the optimization led to a different final geometry in these?
PB – These are single points, not opts
DD – Who is spice set owner?
JW – I don’t know. Let me ask lead team.
PB – I’ll reply that we’re looking into the issue and that it seems to be rooted in psi4.
DD – We now have SPICE sets listed on ML datasets on QCA webapp, but I have questions about how to fill in metadata.
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