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Updates to data_path and entries in optimade.yaml format #11

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merged 8 commits into from
Jun 26, 2023

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unkcpz
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@unkcpz unkcpz commented Jun 16, 2023

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@ml-evs ml-evs changed the title Update optimade.yaml Updates to data_path and entries in optimade.yaml format Jun 16, 2023
@ml-evs ml-evs mentioned this pull request Jun 22, 2023
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ml-evs commented Jun 22, 2023

This PR now updates the config file format to pass through the archive path, and then uses it for the IDs as discussed in #15

@eimrek eimrek requested a review from ml-evs June 26, 2023 15:20
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eimrek commented Jun 26, 2023

Couple of modifications:

  • removed the option of specifying data_paths, just to prevent potential confusion/mismatch.
  • adapted archive scripts
  • added the {"x-optimade": ...} header
  • fixed the structures id (previosly, it included the full path on the machine (e.g. /tmp/...)

ran this version on the new staging-archive entry and everything seems fine (http://dev-optimade.materialscloud.org/archive/rj-sy)

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ml-evs commented Jun 26, 2023

Couple of modifications:

* removed the option of specifying `data_paths`, just to prevent potential confusion/mismatch.

* adapted archive scripts

* added the `{"x-optimade": ...}` header

* fixed the structures id (previosly, it included the full path on the machine (e.g. `/tmp/...`)

ran this version on the new staging-archive entry and everything seems fine (http://dev-optimade.materialscloud.org/archive/rj-sy)

Thanks @eimrek, looks great! The JSONL dump is still missing the info endpoints and custom properties (from my side) but I think we should merge this.

@ml-evs ml-evs merged commit d0f8947 into main Jun 26, 2023
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eimrek commented Jun 26, 2023

thanks @ml-evs. just to mention that the header is skipped in data injection of optimade-launch, so i added it in an ad-hoc manner just to prevent skipping a structure. Should be refactored, probably.

@eimrek eimrek deleted the unkcpz-patch-1 branch June 26, 2023 22:09
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3 participants