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Updates from MolSSI | Ben | PR with prod server fixes is up, not yet merged want to pin QCEngine, QCElemental for now on both current generation of QCFractal and next branch putting together job posting for new postdoc, targeting AI/ML applications with QCFractal
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New submissions
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| CC: was able to solve issue with proline last week, had to handle it with some nasty geometry work, but should be good enough to use even in forcebalance paper with scans for proline, not clear they actually did any only other hurdle: need to ask for a constraint on the dihedrals that are not being scanned in QCSubmit
PB: Single Points #227; any update on errors/progress? DD: error cycling consistently chokes on it; getting persistent ConnectionRefusedErrors due to query timeouts on server PB: for this dataset, do we know why the submit response is 4496?
DD: JH, we’ve put your new submission in and it should be going through error cycling. I’ll be spinning up XTB and ANI workers. JH: Sounds good. I have access to Newcastle compute cluster now so I can spin some up too. I could use any docs about getting this running. DD: Can do, PB and I just worked on this the other day. We used the benchmarking instructions to get the compute spun up.
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User questions |  | WW – I’m using psi4, doing 7 calculations each run, 6 with imposed electric field in cartesian directions, and one with no electric field. So I’m looking for openFF datasets with ESP calculated, and then I’ll expand those with additional external E-field calcs. LW – Does RESPYTE use MSK shells? I thought it used different radii DD – So you can get wavefunction from completed jobs, then use RESPYTE to process it, then use Simon’s tools from the slack thread to get the ESP. DD – Resources for making QC dataset submissions: WW – I already have molecules ready, is input SDF? DD – The input can be a variety of formats. SDF is one option. WW – I’d like to use existing molecules/MP2 results, where the conformations are meaningful, so I’ll use SDF as the starting point.
[to do] write up README quickstart for new users (DD and WW will schedule a working session to start submission)
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Science support |  | DD – We’ve been reviewing/gathering upcoming plans for next year: Quantum Chemistry Infrastructure / QC* JH: an officially-supported way to build the ESP from the wavefunction in psi4, that can then be used for e.g. optimizations as the initial guess CC: another area of interest: being able to create a single submission that chains two methods, e.g. one cheap and one expensive, for an optimization BP – Agree, this could be a service that runs on QCFractal. I’ve thought about this on-and-off. For quantum chemists its common to want to do an optimization and then a property calculation. JH – This would be immediately applicable to Hessian calcs.
On Rosemary: WW: CB says polarizability support important, and I would want to use the same dataset with polarizability fit calcs. JW: at the moment, we don’t really know what the Rosemary datasets look like; Chapin is investigating this; electric field calculations likely involved, like those you are doing
CC: some way to account for solvent probably key don’t think there are infrastructure needs can do what Mike Schauperl did with a gas phase calculation, solvent
JW: from what I understand, PCM is single-core, and really slow perhaps improving this would be high-value for us in Rosemary BP: a lot of solvent models come in through an external library, so not clear what’s required to improve performance CC: have some ideas beyond the scope of this meeting JW: we do have a conversation with Lori Burns on psi4 for conda-forge; might be something we can add to the agenda for that if we anticipate it being very key
JW: think a reactive stance is best we can do at this time; as Chapin encounters issues, we can address
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