add workflow for trusted publishing#16
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molshape merged 2 commits intomolshape:mainfrom Aug 2, 2025
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- took info for pyproject.toml from pypi - restructured folders for hatchling build until tests passed - tried build and pytest using uv - added __all__ to __init__.py so import * should get "ChemFormula"
- took it from the pypi package
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I added the conda-forge recipes here: conda-forge/staged-recipes#30634 |
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Hi @HLinde, thanks a lot for your feedback - I really appreciate your contribution! 👍 I'll try to review the pull request next weekend, but I already like your suggestions and will add GitHub as a trusted publisher on PyPI. I also like that you've created a Conda recipe. No need to list me as a maintainer, though. |
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Thanks for you pull request, @HLinde! I've successfully merged your pull request into |
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Contributor
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I was happy to help and thanks for your continued work! :) |
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Hi and thanks for your nice project! :)
I use chemformula in on of my projects and just went through learning to package it via github to pypi. As you mentioned in #15 that such PRs would be welcome, I put something together in case you are still interested.
I used uv (https://docs.astral.sh/uv/) as a project manager (just this basically:
uv run pytest) and it is used in the publish workflow.To finish this you would have to do those two steps:
Once that is set up, the workflow is triggered by creating a proper "release" on Github.
In case you are interested to publish also via conda-forge, setting up a recipe for them is not so complicated either (https://github.com/conda-forge/staged-recipes?tab=readme-ov-file#generating-recipes-with-grayskull). However you need to have all dependencies also in conda-forge apparently. So I would be quite interested to have chemformula also in conda-forge ;)