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Revisions №62198

branch: rosetta:main 「№62198」
Commited by: Jason C. Klima
GitHub commit link: 「3b150f9b5fa9ffa0」
Difference from previous tested commit:  code diff
Commit date: 2025-10-27 15:30:56
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
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Supporting mamba, uv, and pixi environment managers in PyRosettaCluster (#536) `PyRosettaCluster` currently uses the `conda` environment manager for simulation reproduction life cycles. Herein this PR, we add support for `mamba`, `uv`, and `pixi` as well. Upon instantiation of `PyRosettaCluster`, we now look for the operating system environment variable `PYROSETTACLUSTER_ENVIRONMENT_MANAGER` to determine if the user wants to use a certain environment manager, or otherwise fallback on detecting whether `pixi`, `uv`, `mamba`, or `conda` is an executable to determine which environment manager to use. A second party reproducing a simulation may then use the same or a different environment manager, since the raw YAML file string is universal across environment managers and is cached in the `PyRosettaCluster` decoy output file and/or scorefile. Note that unit tests are not added herein because the Benchmark server implements virtual environments (i.e., using `pip`), and therefore these new functionalities are not testable at the moment (and so they may be considered experimental until thoroughly tested). This PR also cleans up some module-level import side effects (e.g., running `distributed.get_worker()` upon importing `pyrosetta.distributed.cluster`) which were subtly affecting the PyRosetta documentation builds with `sphinx`.

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking
Test: linux.clang.integration.tutorials

Failed sub-tests (click for more details):
input_and_output
Test: linux.clang.maintenance.documentation

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Test: ubuntu-20.04.clang.python36.scientific.sb_talaris13_docking

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