JW: Discussed with lead team - I don’t see us as owning SPICE set. If JC is requiring additional work please ensure that he’s being billed for the time
DD – PB, are you planning to continue work here?
PB – Unsure
JW – PB, you should check with DM whether he wants you to work on this.
PB – YW uses SPICE for espaloma training, and LW may use it for charge training.
PB – Should we rerun the bad energy calcs?
JW – Compute time is free, human time is expensive. So if we can do this in under 3 human hours then let’s do it
BP – How do we trigger a recomputation of these jobs?
DD – Are they all in one dataset?
PB – No
DD – So this would kinda be like rerunning the whole SPICE dataset again.
PB – We’d resubmit but many would match the original jobs. Only the subset that we need to rerun would be rerun (they’d be submitted with a slightly different input so they don’t match with the previous submission)
DD – That sounds like a lot of detailed work.
PB – probably 2 days of work.
DD – Yeah, I think we should wait until we can delete with the next branch.
JW – I think we should take no action
PB – Could we say we’ll do it when we have time (over 2 months or something?), or when QCF next comes out.
BP – This will be easy once next comes out. But I don’t need more pressure for the release. One part is that we need to have qcsubmit ready to go, and I’d pushed on this a bit a few weeks ago. Another source of uncertainty is whether the VT grant comes through and I need to acquire a new server.
DD – I think we should put a pin in this until next
PB – We could say that PE could make a new release of the dataset excluding the potentially bad entries.
DD – That makes a lot of sense - QCA isn’t supposed to be a system of record, so there’s no big issue here with provenance. I think filtering to avoid the bad entries is a good way to go.
PB – Perfect
DD – I’ll tell PE and JC about this decision