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Make CSV ID column more flexible and add simple CLI #43

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merged 13 commits into from
Dec 9, 2023
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@ml-evs ml-evs commented Nov 29, 2023

This was needed as part of work at https://github.com/ml-evs/optimade-gnome -- need to double check it works still.

  • Add optimake CLI that goes from optimade.yaml to JSONL (could also use this to wrap database insert calls)
  • Also allows aliases to be used in CSV property columns
  • Allows ID to match partially between CSV files and paths where unambiguous, e.g., CIF files called /data/structures/1.cif will match to entries in a csv file with IDs 1 rather than needing the full path
  • Make sure that config fields are valid by default

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Looks great! Thanks!

@ml-evs ml-evs requested a review from eimrek December 6, 2023 14:06
@ml-evs ml-evs merged commit e8bceeb into main Dec 9, 2023
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@eimrek eimrek deleted the ml-evs/updates branch May 30, 2024 17:09
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2 participants