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Bring in NOMAD examples #32

Merged
merged 32 commits into from
Nov 29, 2024
Merged

Bring in NOMAD examples #32

merged 32 commits into from
Nov 29, 2024

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lukaspie
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@lukaspie lukaspie commented Oct 11, 2024

  • NOMAD entry point for MPES example
  • NOMAD integration test
  • bring in example data
  • update docs and README

@lukaspie lukaspie changed the title Bring in examples Bring in NOMAD examples Oct 11, 2024
@lukaspie lukaspie force-pushed the bring-in-examples branch 2 times, most recently from 33c6043 to a548757 Compare October 14, 2024 09:53
@lukaspie lukaspie requested a review from rettigl November 27, 2024 12:47
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@rettigl this should be ready. The tests are failing here because they don't install the specific pynxtools branch. But as you can see in FAIRmat-NFDI/pynxtools#448, the plugin tests work. So we can just merge that one first and re-run the tests here.

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The structure looks okay, but the actual example data don't seem to be the correct ones. Please take this as source:
https://gitlab.mpcdf.mpg.de/nomad-lab/north/mpes/-/tree/main/example?ref_type=heads
I will test again if that works with most recent everything.
For future compatibility, please add a version limit to sed-processor <1.0.0, as we want to release some breaking changes with v1 there soon, which will require a new config format.
What the tests do I don't really understand.

pyproject.toml Show resolved Hide resolved
src/pynxtools_mpes/nomad/entrypoints.py Outdated Show resolved Hide resolved
src/pynxtools_mpes/nomad/entrypoints.py Show resolved Hide resolved
src/pynxtools_mpes/nomad/examples/E2 Binning of WSe2.ipynb Outdated Show resolved Hide resolved
src/pynxtools_mpes/nomad/examples/README.md Show resolved Hide resolved
src/pynxtools_mpes/nomad/examples/config_file.json Outdated Show resolved Hide resolved
src/pynxtools_mpes/nomad/examples/config_file_MoTe2.json Outdated Show resolved Hide resolved
src/pynxtools_mpes/nomad/examples/downloads.archive.yaml Outdated Show resolved Hide resolved
src/pynxtools_mpes/nomad/examples/mpes.scheme.archive.yml Outdated Show resolved Hide resolved
tests/test_nomad_examples.py Outdated Show resolved Hide resolved
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For future compatibility, please add a version limit to sed-processor <1.0.0, as we want to release some breaking changes with v1 there soon, which will require a new config format.

I added it. sed-processor was not part of the requirements in pyproject.toml so far, but I suppose we should add all the tools that the examples are running. Is there anything else to add? I guess pyARPES?

Also, in E1, we are downloading the example data again with curl? Is this intentional (i.e., when not used in nomad directly)? If so, we should re-add it in E4 as well.

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Seems okay now.

@lukaspie lukaspie merged commit d885723 into main Nov 29, 2024
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@lukaspie lukaspie deleted the bring-in-examples branch November 29, 2024 11:13
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4 participants