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choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
https://docs.espaloma.org/en/latest/
MIT License
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Update versioneer #200

Open mattwthompson opened 7 months ago

mattwthompson commented 7 months ago 
$ pip install versioneer
$ versioneer install

magic and then everything works in Python 3.12 (surely)

codecov-commenter commented 7 months ago

Codecov Report

:exclamation: No coverage uploaded for pull request base (main@13af90b). Click here to learn what that means. The diff coverage is n/a.

Additional details and impacted files
mattwthompson commented 7 months ago

Aha .... but of course


    The following packages are incompatible
      ├─ dgl 1.1.2**  is installable with the potential options
      │  ├─ dgl 1.1.2 would require
      │  │  └─ python_abi 3.10.* *_cp310, which can be installed;
      │  ├─ dgl 1.1.2 would require
      │  │  └─ python_abi 3.11.* *_cp311, which can be installed;
      │  └─ dgl 1.1.2 would require
      │     └─ python_abi 3.9.* *_cp39, which can be installed;
      └─ python 3.12**  is not installable because there are no viable options
         ├─ python 3.12.0 would require
         │  └─ python_abi 3.12.* *_cp312, which conflicts with any installable versions previously reported;
         └─ python 3.12.0rc3 would require
            └─ _python_rc, which does not exist (perhaps a missing channel).
mikemhenry commented 7 months ago

I've been going around updating versioneer as run into problems with it, have you played with the non-vendored method at all? It is "new" but seems more robust than manually having to update

mattwthompson commented 7 months ago

I haven't done that myself - if anything I've seen people move to different solutions altogether, I think MDAnalysis uses https://pypi.org/project/versioningit/

For this PR, would you prefer

  1. Drop the 3.12 tests for now, trust the automation, and just hope stuff builds downstream
  2. Wait until conda-forge/dgl has 3.12 builds (?)
  3. Pull down DGL from another source (dglteam? PyPI?)
  4. Other options?