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Date

Participants

Goals

  • New advancements

  • New submissions

    • Protein Fragments TorsionDrives

    • Enamine REAL subset Optimization

    • Jessica Maat’s dataset

    • PhAlkEthOH dataset

  • Upcoming infrastructure improvements

    • Psi4Harness error reporting fix QCEngine#266

    • STANDARDS-based versioning #137

    • Torchani changes - QCEngine release

    • Identifier support in QCElemental.Molecule?

  • Upcoming science support

    • PCM-based implicit solvent pathway

    • ESPs and wavefunction storage

    • Uploading datasets calculated on private server

  • Larger advances

    • Automated FF coverage gap identification, torsion prioritization, submission generation

    • Benchmarking (dashboard, etc.)

Discussion topics

Item

Presenter

Notes

QCFractal release, QCArchive upgrade

Ben

QCFractal release on track for next week

  • modify and regenerate tasks

  • maybe have the ability to set defunct status

  • changes the modify_tasks

  • Considering upgrading Postgres 10 → 13

Reworking fractal interface is going to be a challenging task

  • TG: We need to change some data where the status is incomplete but the data exists

  • BP: The new modify_tasks will create new tasks, and this will allow the job to be restarted. The problem could be the underlying task was already deleted, and couldn’t restart.

  • We should use the create task functionality on a debugging basis only

There is some talk about QCSchema changes

Entry creation

Trevor

  • TG: Entries aren’t created until tasks are created

    • dataset doesn’t show up until you call compute

  • BP: One of many things that needs a rework

Protein Fragments

David

  • Need to go through constraints with fine-tooth comb

Enamine REAL

Trevor

  • Working on performance optimizations for QCSubmit to handle a dataset of this size

PhAlkEthOH dataset

Trevor

  • Small dataset that was used for initial fit

    • finally getting into QCArchive

    • useful sandbox to test typing schemes

    • ~40k conformers

STANDARDS-based versioning

Trevor

  • Coupled with QCSubmit development

QCEngine Release

Ben

  • QCEngine release coinciding with Fractal next week

QCElemental Identifiers

Trevor, Josh

  • TG: it is implemented, present

  • JH: We pushed for using Identifiers for CHMILES early on, but because this isn’t necessarily stable information if the connectivity changes over the course of the optimization

    • conclusion: we didn’t want to put information that was searchable and meant to reflect the molecule as is but could very well be inaccurate

    • the compromise was to put this information into extras since that is free-form and not considered to be as much of a source of truth

  • TG: is it possible to guess connectivity at every optimization step?

    • or do we have a postprocessing step at the end that guesses connectivity after an optimization?

PCM calculations

Josh

  • Can do PCM calculations, need to restrict symmetry

    • latest conda build for Mac!

  • Just need to update QCSubmit with corresponding options

Action items

  •  

Decisions

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