Add support for batching and parallelization#15
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PardhavMaradani merged 3 commits intoJun 26, 2026
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- Add batching support for analysis widgets - `BufferedTrajectory` wrapper for existing trajectory reader - Negative indexing to access last n timesteps in deque buffer - Added `run_per_frame` and `run_batch` handlers - Add parallelization support for analysis widgets - Run parallel jobs using joblib.Parallel in separate thread - Dynamically patch `IMDReader` to support serialization - Added `get_parallel_job` and `apply_parallel_results` handlers - Update ROG to support both `per-frame` and `batch` run frequencies - Update ROG to support both `serial` and `parallel` run modes - Use `calc_bonds` and `center_of_mass` with unwrap for COM distance - Move execute code support to use `run_cell` directly in core - Fix future resolve only for `comm_msg` message types - Test for all new backend and frontend functionality - Added docs for all new methods and classes
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Changes made in this Pull Request:
BufferedTrajectorywrapper for existing trajectory readerrun_per_frameandrun_batchhandlersIMDReaderto support serializationget_parallel_jobandapply_parallel_resultshandlersper-frameandbatchrun frequenciesserialandparallelrun modescalc_bondsandcenter_of_masswith unwrap for COM distancerun_celldirectly in corecomm_msgmessage typesPR Checklist
Hi @orbeckst, @jeremyleung521, @amruthesht, @HeydenLabASU,
This PR adds support for batching and parallelization of analysis widgets.
The existing
ROGwidget has been updated to support bothper-frameandbatchrun frequencies along withserialandparallelrun modes. All of these can also be changed dynamically at runtime as well.Here is a screenshot of ROG running in all the different configurations:
ROG support both the run frequencies (
per-frame/batch) and is configurable as shown below:It also support both the run modes (
serial/parallel) and is configurable as shown below:The batch size is configurable under 'Universe Configuration' in Settings as shown below:
The number of parallel jobs is also configurable under 'Dashboard Configuration' in Settings as shown below:
Changes to the number of parallel jobs is dynamic and can be updated at runtime while the simulation is running.
Thanks