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[GSoC] Parallelisation of AnalysisBase with multiprocessing and dask #4162
Commits on Jun 15, 2023
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Remove _scheduler attribute and make dask-based tests run properly
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Commits on Jun 20, 2023
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Add multiple workers in dask for testing
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Commits on Jun 21, 2023
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Refactor _setup_bslices and add processes to dask scheduler kwargs
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Commits on Jun 22, 2023
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Create frame_indices and trajectory for each bslice during _setup_bsl…
…ices
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Use explicit initialisation of timeseries wiith zeros
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Add non-trivial _parallel_conclude function
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Fix tests for new dask fixture
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Commits on Jun 23, 2023
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Add type-matching _parallel_conclude
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Commits on Jun 25, 2023
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Add fixtures to test combinations of dask and multiprocessing
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dask and multiprocessing works in test_atomicdistances.py
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Fix bug in results is np.ndarray codepath
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Add _setup_scheduler raising NotImplemented error in align.py::Averag…
…eStructure
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dask and multiprocessing schedulers to test_align.py
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dask scheduler for test_contacts.py and test for incompatibility with…
… multiprocessing
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dask and multiprocessing scheduler for test_density.py
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Add _parallel_conclude implementation for dielectric
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dask and multiprocessing schedulers for test_dielectric.py
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dask and multiprocessing schedulers for test_diffusionmap.py
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Add NotImplementedError for parallel schedulers in dihedrals.py
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only current scheduler for test_dihedrals.py
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dask and multiprocessing tests for test_encore.py -- but some fail be…
…cause of RMSF module
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Add NotImplementedError for _setup_scheduler in gnm.py
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Add NotImplementedError for _setup_scheduler in helix_analysis.py
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current process scheduler for test_helix_analysis.py
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dask and multiprocessing schedulers for test_hole2.py
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Add NotImplementedError in for not-None schedulers
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current process scheduler and test for failing non-current ones in te…
…st_hydrogendbonds_analysis.py
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current process only scheduler and failing test for others in test_li…
…neardensity.py
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Add NotImplementedError for non-current process schedulers
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current process scheduler only and failing tests for non-current ones…
… in test_msd.py
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Add NotImplementedError for non-current process schedulers
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Add NotImplemented error for all non-current process schedulers
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only current process scheduler and failing tests for test_nucleicacid…
…s.py
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dask and multiprocessing schedulers for test_persistentlength.py
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Add _parallel_conclude implementation
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dask and multiprocessing schedulers for test_psa.py
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Add _parallel_conclude implementation for RDF and RDF_S
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dask and multiprocessing schedulers for test_rdf_s.py
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dask and multiprocessing schedulers for test_rdf.py
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Add NotImplementedError for RMSD and RMSF classes
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only local process scheduler and failing tests for others for test_rm…
…s.py
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current process scheduler only and failing test for others for test_w…
…bridge.py
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Add NotImplementedError in _setup_scheduler
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Add more clear message during exception
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Commits on Jun 29, 2023
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Add timeseries aggregation function
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dask and multiprocessing scheduler for most of the test_base.py testc…
…ases
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dask and multiprocessing schedulers for test_rms.py::TestRMSD
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Add NotImplementedError for pca and rms
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dask and multiprocessing schedulers for test_bat
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dcurrent process scheduler for test_gnm.py
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dcurrent process scheduler for test_pca.py
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Fix rmsf-related scheduler usage to only current process scheduler
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Commits on Jun 30, 2023
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Switch to enumerate in _compute main loop and fix code review comments
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Commits on Jul 2, 2023
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Remove local scheduler for progressbar test
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Add installation with dask as asetup option
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fix hole2 tests for -- implement only current scheduler and add faili…
…ng test
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Commits on Jul 3, 2023
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fix progressbar test by changing order of ProgressBar and enumerate
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Commits on Jul 4, 2023
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use only frame indices and frames in _setup_bslices after writing a b…
…logpost
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Refactor _setup_bslices: move enumerate to numpy and fuse logic in de…
…fining type of input
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Add documentation to AnalysisBase._parallel_conclude()
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Commits on Jul 20, 2023
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add functional-like interface draft
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Commits on Jul 23, 2023
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Implement proper Client class, separating computations from AnalysisBase
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FINALLY implement working one-time dask cluster setup in kwargs of a …
…client
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Commits on Jul 24, 2023
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Separately process case of only one remote worker
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Add available_schedulers to AverageStructure
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Use automatic fixture for AverageStructure
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Add fixture for AverageStructure
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Add fixture for AtomicDistances
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Change default available_backends to all implemented in Client
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Limit available backends for AverageStructure
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Fix n_workers check and boolean frames handling
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Commits on Jul 27, 2023
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Fix performance of backend="dask"
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Add available_backends for Contacts
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Use client fixture for Contacts
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Use client fixture for RMSD/RMSF
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Revert files to their state in develop
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Delete files_for_undoing_changes.txt
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Delete parallel_analysis_demo.ipynb
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Limit available schedulers in RMSF
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Split test in two due to failing with "expectation" parametrization
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Add fixture generator and fixtures for test_base and test_rms
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Return computation groups explicitly
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Commits on Aug 1, 2023
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Merge branch 'develop' of https://github.com/MDAnalysis/mdanalysis in…
…to feature/parallel_backend
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Commits on Aug 2, 2023
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Fix dask position in setup-deps/action.yaml
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Add dask[distributed] to mdanalysis[parallel] installation
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Commits on Aug 6, 2023
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Manually define available_backends for RMSD class
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Create separate "parallel" entry
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Add is_installed function to utils
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Add dict-based validatdion and computation logic for ParallelExecutor
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Add tests for ParallelExecutor
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Add documentation for "apply" method of ParallelExecutor
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Use chunksize=1 instead of explicit Pool in _compute_with_dask
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Remove unnecessary function in conftest
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Fix function to retrieve dask client if dask is not installed
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Fix base tests when dask is not installed
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Commits on Aug 8, 2023
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Use new LocalCluster every time
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Add documentation to a silly square function
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Switch to package-wise autouse fixture for dask.distributed.Client
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Add explicit result() when computing with cluster
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Replace list with tuple in available_backends for RMSD
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Remove unnecessary get_running_dask_client
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Implement fixture injection for subclasses testing
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Fix backend check when client is present
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Return get_runnning_dask_client function
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Close LocalCluster to avoid trillions of logs
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Add non-default _get_aggregator() to RMS and Base classes
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Make aggregation functions static methods of ResultsGroup
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Merge branch 'feature/dask-0' of github.com:marinegor/mdanalysis into…
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Move parallel part into a separate file
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Replace ParallelExecutor with multiple backend classes and add duck-t…
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Add _is_parallelizable to AnalysisFromFunction
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Fix documentation and minor issues from codereview
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Continue working: diffusionmap and PCA tests fail
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Merge remote-tracking branch 'upstream/develop' into feature/appropri…
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Merge branch 'bugfix/pca-frames-iteration' into feature/appropriate-s…
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edited documentation for parallelization
- add reST/sphinx markup for methods and classes and ensure that (most of them) resolve; add intersphinx mapping to dask docs - added cross referencing between parallelization and backends docs - restructured analysis landing page with additional numbered headings for general use and parallelization - add citation for PMDA - fixed links - edited text for flow and readability - added SeeAlsos (eg for User Guide) - added notes/warnings
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Added comments regarding
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