Optimize gRASPA batch setup with CIF caching and parallel processing#9
Merged
Merged
Conversation
Cache cell size computation per CIF so it is read once instead of once per (T, P) combination. Process CIFs in parallel using ThreadPoolExecutor. Add --workers CLI flag and max_workers YAML config option.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Summary
ThreadPoolExecutor--workersCLI flag andmax_workersYAML config option to control parallelismFiles changed
src/matkit/graspa/graspa.py— addcell_sizeparam tosetup_simulation, new_setup_single_cifhelper, refactorsetup_batchwith caching + threadingsrc/matkit/cli.py— add--workersoption tobatch-setupcommandscripts/graspa/isotherm_config.yaml— addmax_workersconfigscripts/graspa/setup_isotherms.py— passmax_workersthrough tosetup_batchTest plan
matkit graspa batch-setupwith a CIF directory and verify output matches previous behavior--workersflag controls thread count