2025-01-21 Science team meeting

Participants

@Lily Wang
@Jennifer A Clark

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
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:

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.

Meetings