Add resume support to HybridTop simulation unit#1774
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No API break detected ✅ |
jthorton
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Feb 19, 2026
| or (openmm.__version__ != setup_outputs["openmm_version"]) | ||
| ): | ||
| errmsg = "Python environment has changed, cannot continue Protocol execution." | ||
| raise ProtocolUnitExecutionError(errmsg) |
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Nice check and great to see these errors being used in protocols!
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Should we be catching the keyerror here?
jthorton
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Feb 19, 2026
| } | ||
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| sampler_method = simulation_settings.sampler_method.lower() | ||
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Should we be failing early here if the sampler method is not in the dict or do we no longer need the attribute error that was raised in the old code? I was thinking that the settings validation should have caught the error way before here but is it worth checking?
jthorton
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Feb 19, 2026
| ) -> dict[str, Any]: | ||
| log_system_probe(logging.INFO, paths=[ctx.scratch]) | ||
| # Get the relevant inputs | ||
| # Ensure that we the environment hasn't changed |
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Suggested change
| # Ensure that we the environment hasn't changed | |
| # Ensure that the environment hasn't changed |
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Blocked by #1773
Fixes #1722
TODO:
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newsentry, or the changes are not user-facing.pre-commit.ci autofixbefore requesting review.Manual Tests: these are slow so don't need to be run every commit, only before merging and when relevant changes are made (generally at reviewer-discretion).
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