Need for recording PL input inputs | | DM: needs files, environment, details, etc, with version control Should not live under MO OpenFF best to look after it, but MO could contribute
LW: don’t want MO to spend significant effort or time on reformatting, just put it somewhere MO: currently inputs are formatted the same way IAlibay formats his, so should be fairly standardized already OpenFE already has PLB test systems as part of installed modules LW: I think I’ve seen this before, sounds good
LW: are the inputs small enough to upload to GitHub? DM: suggests plan: LW: JW and I talked about qca-dataset-submission-style repo, but automation should happen later when things are more standardised DM: Might be best to work in Zenodo when there’s a clear process – e.g. could see a future where for each FF release, we run benchmarks, and need to release benchmarks on Zenodo MO: will this just be for F@H/Alchemiscale-type benchmarks? MO: IA has same files structure for 2.0 and 2.1 benchmark. I could potentially upload through my Google Drive link DM: eventually we might ask MO to run some SFEs to validate OpenFE infrastructure
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