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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83E\uDD45 Goals

\uD83D\uDDE3 Discussion topics

Item

Presenter

Notes

File size in new JSON models

MT

  • Can’t cleanly compress list[float] in JSON

  • Could round to ~10 decimals, but deferring if/until file size and/or JSON read/write times are a significant issue

Ingesting non-QCArchive dataset

MT

  • Use case: load a small molecule dataset (SDF or similar file(s)) from somewhere other than QCArchive

  • Is this still an important use case?

  • Recommended data source to use in testing?

New input/output models

MT

Input models (“YAMMBS inputs”) are JSON on disk

  • Tagged with a name (for the dataset) and version (of the model)

  • Fairly large on disk mostly due to storing coordinates

  • Can be derived from QCArchive (or similar source) but recommended to use these as starting points for benchmarking runs

Output models also JSON on disk, WIP

✅ Action items

  •  

⤴ Decisions

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