Split ase integration into a separate metatomic-ase package#177
Split ase integration into a separate metatomic-ase package#177HaoZeke merged 1 commit intometatensor:mainfrom
metatomic-ase package#177Conversation
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Shouldn't we maybe put this into a new repo? |
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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| We offer two ASE calculators: :py:class:`metatomic_ase.MetatomicCalculator` is | ||
| the default one, and support all the features described above, while | ||
| :py:class:`metatomic_ase.SymmetrizedCalculator` is a wrapper around the former | ||
| that allows to compute rotationally-averaged energies, forces, and stresses for | ||
| non-equivariant architectures. Both calculators are designed to be used as | ||
| drop-in replacements for any ASE calculator, and can be used in any ASE | ||
| workflow. You can also check the :ref:`corresponding tutorial | ||
| <atomistic-tutorial-md>`. |
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For later but I'd generalize this into base and derived and saying we only currently have one derived thing but more might come
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Not sure what you mean by base & derived? SymmetrizedCalculator being the derived one?
Here the plan is not to add more derived calculators, but to move this code to a model wrapper, i.e. #119
| The integration of metatomic with the Atomic Simulation Environment (ASE) was | ||
| moved into it's own package, ``metatomic-ase``, which is available on PyPI. The | ||
| documentation for this package can be found in the :ref:`corresponding section | ||
| of the documentation <ase-integration-api>`. |
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Do we need this? The historical context I mean.
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Just there to keep existing links to the corresponding doc page alive for a bit.
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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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