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Completed qm9_nmr.py with dataset and datamodule classes #2

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muhrin merged 6 commits into
camml-lab:developfrom
mattia-spider:develop
Oct 23, 2025
Merged

Completed qm9_nmr.py with dataset and datamodule classes #2
muhrin merged 6 commits into
camml-lab:developfrom
mattia-spider:develop

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  • with according tests
  • added logic for optional atoms keys
  • moved all prints on logger

@muhrin muhrin left a comment

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Sweet, looks good. Just a couple of changes would be good.

Comment thread src/e3response/data/qm9_nmr.py
Comment thread src/e3response/data/qm9_nmr.py Outdated
Comment thread src/e3response/data/qm9_nmr.py Outdated
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@mattia-spider mattia-spider force-pushed the develop branch 3 times, most recently from a4165bb to 34c9a1b Compare October 17, 2025 16:52
…ng test scripts

- Added logic for optional atoms keys
- Moved all prints on logger
- Small fixes
- Restore codecov.yml and conftest.py removed by mistake
- Removed redundant mask
@muhrin

muhrin commented Oct 18, 2025

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There's a bunch of linting failures (see the checks Below). To check these locally you do do:

pre-commit install

And then

pre-commit run --all-files

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@muhrin muhrin left a comment

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Nice work.

Just a few changed I've highlighted.

Comment thread pyproject.toml Outdated
Comment thread src/e3response/data/qm9_nmr.py Outdated
Comment thread src/e3response/data/qm9_nmr.py Outdated
Comment thread test/test_qm9_nmr.py
@muhrin muhrin merged commit a71b9e5 into camml-lab:develop Oct 23, 2025
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2 participants