2024-06-25 BW/LW Check-in

General updates and discussion on projects

• Torsion splitting in 2.2

  • qca-dataset-submission: LW will look at it after the meeting

  • TD dataset – 1 error left, unlikely to resolve, stop re-running?

  • Opt dataset – still going

• Fragment dataset curation code

  • Still part of previous repo

• Infrastructure work

  • Going well – working on caching

• smee

  • Modifying Simon’s code to load QCArchive data

  • LW: I’m not too familiar with huggingface datasets, but with PyArrow what you can do is:

    • write multiple PyArrow Tables to parquet files with chunks of data

    • Load the whole thing in as a pyarrow Dataset if you pass it the directory as the input path

• eMolecules – probably CC-BY, coming soon

• Next week’s check in is cancelled