Split ase integration into a separate metatomic-ase package#177
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Luthaf wants to merge 1 commit intometatensor:mainfrom
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Split ase integration into a separate metatomic-ase package#177Luthaf wants to merge 1 commit intometatensor:mainfrom
metatomic-ase package#177Luthaf wants to merge 1 commit intometatensor:mainfrom
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Shouldn't we maybe put this into a new repo? |
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This discussion we had a while back IRL, we're basically going monorepo a la metatensor :D |
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My argument was that this is a small package, and we need to re-export it from metatomic-torch for backward compatibility reasons, so for now it's easier to have it in the same repo; and if it becomes an issue down the line we can always split it into its own repo (like metatomic was split out of metatensor.torch.atomistic ~9 months ago) |
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Replace hatchling/hatch-vcs with setuptools for building metatomic-torchsim. This aligns with the build system used in metatomic-torch (PR metatensor#177). Changes: - Add setup.py with custom version generation from git tags - Update pyproject.toml to use setuptools.build_meta - Remove hatchling/hatch-vcs from tox.ini test dependencies - Add VERSION file with base version number
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As we add more and more integrations to Python engines (see #167), we don't want to have to release the main metatomic package for every bug fix that only impacts one of the engine.
Toward this goal, this PR splits the ASE integration into it's own package, metatomic-ase. For backward compatibility, we add a dependency on metatomic-ase in metatomic-torch, and re-export the calculators at the same path.
Still TBD:
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