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2025-01-21 Science team meeting

2025-01-21 Science team meeting

Owned by Lily Wang
Jan 21, 2025
1 min read

Participants

  • @Lily Wang

  • @Jennifer A Clark

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Goals

Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

Project updates

JCl

Previous Week:

  • TM-FF

    • See slides

    • Debug failing opt for Brents TM database

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  • Replicating calculation issue:

  • Dataset Longevity

  • Next Week

    • Finish NRP onboarding

    • Work to debug Brents dataset and get SPs with properties for CI.

    • Onboarding with Zenhub

Project updates

LW

  • Past week:

  • This/next week:

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Action items

Jen: Reach out to Ben: Is there a file format specification for WFs? HDF5 of QCSchema molecules is the goal, if we can capture more complex attributes
Ask Ben about checking if records exist before submitting, in PR stages?

Decisions

  • We’ll plan on going with something like the HDF5 file exporter for QCSchema molecules. We’ll ask BP about timelines, and if he’ll take a while, we’ll start exporting using CIacovella’s exporter.