Add support for dynamics crash reports #376
Merged
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This PR adds supports for saving crash reports during Sire dynamics runs using the
save_crash_reportkwarg when callingdynamics.run(). If specified, the following files will be saved during a crash:All files correspond to the system at the start of the dynamics block, not the crash, which might not be available. This allows a user to replay a crash. Files are given a UUID name that is consistent across files, e.g.
crash_UUID.log,system_UUID.xml, andpositions_UUID.txt. I'm not sure whether we should allow the user to pass a name, or create the UUID for the dynamics object itself, then increment some file index, e.g. if there are multiple crashes along a trajectory. This probably isn't that important, since this is really intended to only be turned on when debugging unstable simulations to capture examples of soft-crashes. Happy to take suggestions, though.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]