Add helpful warnings upon differing environment manager versions - #18
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lyskov
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Aug 5, 2026
…on records (#747) This quick PR adds a caching mechanism for the configured environment manager's version string in the *PyRosettaCluster* full simulation record. The captured version string facilitates environment reproducibility when using Pixi or uv, as described in the accompanying PR: RosettaCommons/pyrosetta-extras#18
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If a user is running a different
pixioruvenvironment manager version than the one used to generate thepixi.lockoruv.lockfile cached in the PyRosettaCluster full simulation record, then downstream PyRosettaCluster environment validation during reproduction simulations may fail, even if the resolved dependencies are equivalent, due to differences in the generated lockfile serialization format. This scenario may fail because PyRosettaCluster validates bitwise identity between the original lockfile and the recreated one, and the lockfile format may change betweenpixioruvreleases without changing the resolved dependency graph. Thus, thepixioruvversion becomes part of the reproducibility contract, since toolchain provenance influences the generated lockfile artifact. This idea is analogous to how different compiler versions produce different binary artifacts from identical source code, where reproducibility depends on both the source code and the compiler version.This PR adds warnings instructing users to use the cached
pixioruvversion, but doesn't block since they'll receive a (circumventable) error during PyRosettaCluster simulation reproduction if lockfile artifacts differ. Version checks are not performed for Conda/Mamba environment managers, since theenvironment.ymlformat is quite stable over different Conda/Mamba versions.