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Add physicsml and molflux #26275

Merged
merged 5 commits into from
May 8, 2024
Merged

Add physicsml and molflux #26275

merged 5 commits into from
May 8, 2024

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jan-janssen
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@jan-janssen jan-janssen commented May 7, 2024

Checklist

  • Title of this PR is meaningful: e.g. "Adding my_nifty_package", not "updated meta.yaml".
  • License file is packaged (see here for an example).
  • Source is from official source.
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  • Build number is 0.
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@conda-forge-webservices
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Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipes/molflux, recipes/physicsml) and found it was in an excellent condition.

@jan-janssen
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 Traceback (most recent call last):
  File "/home/conda/staged-recipes/build_artifacts/molflux_1715111443658/test_tmp/run_test.py", line 2, in <module>
    import molflux
  File "/home/conda/staged-recipes/build_artifacts/molflux_1715111443658/_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehol/lib/python3.12/site-packages/molflux/__init__.py", line 3, in <module>
    import molflux.core
  File "/home/conda/staged-recipes/build_artifacts/molflux_1715111443658/_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehol/lib/python3.12/site-packages/molflux/core/__init__.py", line 1, in <module>
    from molflux.core.featurisation.featurisation import (
  File "/home/conda/staged-recipes/build_artifacts/molflux_1715111443658/_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehol/lib/python3.12/site-packages/molflux/core/featurisation/featurisation.py", line 4, in <module>
    import molflux.datasets
  File "/home/conda/staged-recipes/build_artifacts/molflux_1715111443658/_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehol/lib/python3.12/site-packages/molflux/datasets/__init__.py", line 14, in <module>
    fill_catalogue()
  File "/home/conda/staged-recipes/build_artifacts/molflux_1715111443658/_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehol/lib/python3.12/site-packages/molflux/datasets/catalogue.py", line 28, in fill_catalogue
    for namespace, entrypoints in entry_points().items()
                                  ^^^^^^^^^^^^^^^^^^^^
AttributeError: 'EntryPoints' object has no attribute 'items'

@jan-janssen
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@conda-forge/staged-recipes, ready for review

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github-actions bot commented May 7, 2024

To help direct your pull request to the best reviewers, please mention a topic-specifc team if your recipe matches any of the following: conda-forge/help-c-cpp, conda-forge/help-cdts, conda-forge/help-go, conda-forge/help-java, conda-forge/help-julia, conda-forge/help-nodejs, conda-forge/help-perl, conda-forge/help-python, conda-forge/help-python-c, conda-forge/help-r, conda-forge/help-ruby,or conda-forge/help-rust. Thanks!

@jan-janssen
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The windows build for physicsml fails as PyTorch is not available on windows:

  - nothing provides requested pytorch >=2.0
  - nothing provides pytorch needed by torchani-2.2-pyh9f0ad1d_0
  - nothing provides pytorch needed by pytorch_geometric-2.5.0-pyhd8ed1ab_0
  - nothing provides pytorch <4.0,>=1.12.0 needed by lightning-2.1.0-pyhd8ed1ab_0
  - nothing provides pytorch >=1.8.0 needed by e3nn-0.4.4-pyhd8ed1ab_1

@jan-janssen
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@conda-forge/help-python

@github-actions github-actions bot added the python label May 7, 2024
@jan-janssen
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I tried the same before in #25991 still this time I was finally successful as I learned that importlib-meta changed in Python 3.12 resulting in the error above.

@ocefpaf ocefpaf merged commit 0de7da5 into conda-forge:main May 8, 2024
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