Avoid crashing when running local MD with invalid parameters #43
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badisa
commented
Dec 1, 2025
badisa
commented
- An edge case, but worth handling
* An edge case, but worth handling
jgullingsrud
reviewed
Dec 2, 2025
| batch_size=md_params.water_sampling_params.batch_size, | ||
| ) | ||
| movers.append(water_sampler) | ||
| except ValueError: |
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This seems fragile... Wouldn't it be better to test for a None host environment and disable water sampling in just that case?
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This could be moved up into estimate_relative_free_energy_bisection_or_hrex in a similar manner to how it is done in the run_ functions. Calling get_context(initial_state) would require the user to setup the MDParams appropriately. How does that sound?
| # Expect a specific type of exception, else raise the exception | ||
| if str(e) == "must have exactly one NonbondedInteractionGroup potential": | ||
| warn("System has no Nonbonded potential, disabling local md") | ||
| md_params = replace(md_params, local_md_params=None) |
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Same comment here - can these checks be made higher up in the call chain so that they don't depend on generic exceptions and string checks?
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