2020-09-22 QCFractal Users Meeting notes

Updates from MolSSI

• BP – Still aiming at release by end of September/early october. Some questions to resolve about migration.

Manager/Queue status

• DD – Queue is empty, datasets that were error cycling have been taken out for scientific review. Some are just a handful of ERRORs or INCOMPLETEs.

• DD – Preparing a protein torsiondrive dataset. JH’s previous submission has some nice pieces for this.

  • DD – JH, some molecules in set may be mangled – PDB atom ordering issue (Fixed by PB, will be in 0.8.0 OFFTK). Some constraints may be mis-assigned. Also there seems to be an off-by-one error.

• TG is working on preparing a large submission based on ENAMINE REAL, status is unknown.

• DD is preparing a submission for JM.

User questions

• (from last meeting) OETK WBO calculations always hang when called from fragmenter!!!

  • JW – Prepared 0.0.4 build 1 fragmenter package, with 2019 OE pinned.

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