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 |