├── .docs_static ├── .nojekyll ├── CNAME └── index.html ├── .github ├── ISSUE_TEMPLATE │ ├── bug.md │ └── feature.md ├── release.yml └── workflows │ ├── build_docs.yml │ ├── changelog.yml │ ├── release.yml │ └── run_tests.yml ├── .gitignore ├── .pylintrc ├── .readthedocs.yaml ├── .wci.yml ├── CITATION.cff ├── CONTRIBUTING.rst ├── LICENSE.md ├── MANIFEST.in ├── Makefile ├── README.md ├── codecov.yml ├── conftest.py ├── doc ├── Makefile ├── _static │ ├── .nojekyll │ ├── custom_tab_style.css │ └── version_names.json ├── _templates │ └── versions.html ├── api │ ├── smartredis_api.rst │ └── smartsim_api.rst ├── batch_settings.rst ├── changelog.md ├── code_of_conduct.rst ├── conf.py ├── contributing.rst ├── developer.rst ├── dragon.rst ├── ensemble.rst ├── experiment.rst ├── images │ ├── Experiment.png │ ├── Orchestrator.png │ ├── SmartSim-Logo-Final-tb.png │ ├── SmartSim-Logo-final-white.png │ ├── SmartSim-orchestrator.png │ ├── SmartSim_Architecture.png │ ├── SmartSim_Large.png │ ├── SmartSim_Large_Inv.png │ ├── clustered-orc-diagram.png │ ├── clustered_orchestrator-1.png │ ├── co-located-orc-diagram.png │ ├── colocated_orchestrator-1.png │ ├── latticeboltzmann.png │ ├── smartsim-arch.png │ └── ss-arch-overview.png ├── index.rst ├── installation_instructions │ ├── basic.rst │ ├── platform.rst │ ├── platform │ │ ├── cray.rst │ │ ├── frontier.rst │ │ ├── generic.rst │ │ ├── ncar-cheyenne.rst │ │ ├── nonroot-linux.rst │ │ ├── perlmutter.rst │ │ └── pml-scylla.rst │ └── site-install.rst ├── make.bat ├── ml_features.rst ├── model.rst ├── orchestrator.rst ├── overview.rst ├── run_settings.rst ├── smartredis.rst ├── smartsim_zoo.rst ├── sr_advanced_topics.rst ├── sr_cpp_walkthrough.rst ├── sr_data_structures.rst ├── sr_dataset_conversions.rst ├── sr_fortran_walkthrough.rst ├── sr_integration.rst ├── sr_python_walkthrough.rst ├── sr_runtime.rst ├── ss_logger.rst ├── testing.rst ├── tutorials │ ├── doc_examples │ │ ├── ensemble_doc_examples │ │ │ ├── application_consumer_script.py │ │ │ ├── application_producer_script.py │ │ │ ├── ensemble_ml_model_file.py │ │ │ ├── ensemble_ml_model_mem.py │ │ │ ├── ensemble_torchscript_file.py │ │ │ ├── ensemble_torchscript_mem.py │ │ │ ├── ensemble_torchscript_string.py │ │ │ ├── experiment_driver.py │ │ │ ├── file_attach.py │ │ │ ├── manual_append_ensemble.py │ │ │ ├── param_expansion_1.py │ │ │ ├── param_expansion_2.py │ │ │ ├── replicas_1.py │ │ │ └── replicas_2.py │ │ ├── experiment_doc_examples │ │ │ └── exp.py │ │ ├── model_doc_examples │ │ │ ├── from_file_ml_model.py │ │ │ ├── from_file_script.py │ │ │ ├── in_mem_ml_model.py │ │ │ ├── in_mem_script.py │ │ │ ├── model_file.py │ │ │ ├── model_init.py │ │ │ ├── prefix_data.py │ │ │ └── string_script.py │ │ └── orch_examples │ │ │ ├── colo_app.py │ │ │ ├── colo_driver.py │ │ │ ├── std_app.py │ │ │ └── std_driver.py │ ├── getting_started │ │ ├── consumer.py │ │ ├── getting_started.ipynb │ │ ├── multi_db_example │ │ │ ├── application_script.py │ │ │ └── multidb_driver.py │ │ ├── output_my_parameter.py │ │ ├── output_my_parameter_new_tag.py │ │ └── producer.py │ ├── ml_inference │ │ ├── Inference-in-SmartSim.ipynb │ │ └── colo-db-torch-example.py │ ├── ml_training │ │ └── surrogate │ │ │ ├── LICENSE │ │ │ ├── README.md │ │ │ ├── fd_sim.py │ │ │ ├── steady_state.py │ │ │ ├── tf_model.py │ │ │ ├── tf_training.py │ │ │ ├── train_surrogate.ipynb │ │ │ └── vishelpers.py │ └── online_analysis │ │ └── lattice │ │ ├── LICENSE │ │ ├── README.md │ │ ├── driver.py │ │ ├── fv_sim.py │ │ ├── online_analysis.ipynb │ │ ├── probe.script │ │ └── vishelpers.py └── versions.rst ├── docker-compose.yml ├── docker ├── dev │ └── Dockerfile ├── docs │ └── dev │ │ └── Dockerfile ├── prod-cuda11 │ └── Dockerfile ├── prod-cuda12 │ └── Dockerfile ├── prod │ └── Dockerfile └── testing │ ├── Dockerfile │ └── README.md ├── pyproject.toml ├── setup.cfg ├── setup.py ├── smartsim ├── __init__.py ├── _core │ ├── __init__.py │ ├── _cli │ │ ├── __init__.py │ │ ├── __main__.py │ │ ├── build.py │ │ ├── clean.py │ │ ├── cli.py │ │ ├── dbcli.py │ │ ├── info.py │ │ ├── plugin.py │ │ ├── scripts │ │ │ └── dragon_install.py │ │ ├── site.py │ │ ├── teardown.py │ │ ├── utils.py │ │ └── validate.py │ ├── _install │ │ ├── __init__.py │ │ ├── buildenv.py │ │ ├── builder.py │ │ ├── configs │ │ │ └── mlpackages │ │ │ │ ├── DarwinARM64CPU.json │ │ │ │ ├── DarwinX64CPU.json │ │ │ │ ├── LinuxX64CPU.json │ │ │ │ ├── LinuxX64CUDA11.json │ │ │ │ ├── LinuxX64CUDA12.json │ │ │ │ └── LinuxX64ROCM6.json │ │ ├── mlpackages.py │ │ ├── platform.py │ │ ├── redisaiBuilder.py │ │ ├── types.py │ │ └── utils │ │ │ ├── __init__.py │ │ │ └── retrieve.py │ ├── config │ │ ├── __init__.py │ │ ├── config.py │ │ ├── keydb.conf │ │ └── redis.conf │ ├── control │ │ ├── __init__.py │ │ ├── controller.py │ │ ├── controller_utils.py │ │ ├── job.py │ │ ├── jobmanager.py │ │ ├── manifest.py │ │ └── previewrenderer.py │ ├── entrypoints │ │ ├── __init__.py │ │ ├── colocated.py │ │ ├── dragon.py │ │ ├── dragon_client.py │ │ └── redis.py │ ├── generation │ │ ├── __init__.py │ │ ├── generator.py │ │ └── modelwriter.py │ ├── launcher │ │ ├── __init__.py │ │ ├── colocated.py │ │ ├── dragon │ │ │ ├── __init__.py │ │ │ ├── dragonBackend.py │ │ │ ├── dragonConnector.py │ │ │ ├── dragonLauncher.py │ │ │ └── dragonSockets.py │ │ ├── launcher.py │ │ ├── local │ │ │ ├── __init__.py │ │ │ └── local.py │ │ ├── pbs │ │ │ ├── __init__.py │ │ │ ├── pbsCommands.py │ │ │ ├── pbsLauncher.py │ │ │ └── pbsParser.py │ │ ├── sge │ │ │ ├── __init__.py │ │ │ ├── sgeCommands.py │ │ │ ├── sgeLauncher.py │ │ │ └── sgeParser.py │ │ ├── slurm │ │ │ ├── __init__.py │ │ │ ├── slurmCommands.py │ │ │ ├── slurmLauncher.py │ │ │ └── slurmParser.py │ │ ├── step │ │ │ ├── __init__.py │ │ │ ├── alpsStep.py │ │ │ ├── dragonStep.py │ │ │ ├── localStep.py │ │ │ ├── mpiStep.py │ │ │ ├── pbsStep.py │ │ │ ├── sgeStep.py │ │ │ ├── slurmStep.py │ │ │ └── step.py │ │ ├── stepInfo.py │ │ ├── stepMapping.py │ │ ├── taskManager.py │ │ └── util │ │ │ ├── __init__.py │ │ │ └── launcherUtil.py │ ├── schemas │ │ ├── __init__.py │ │ ├── dragonRequests.py │ │ ├── dragonResponses.py │ │ └── utils.py │ ├── types.py │ └── utils │ │ ├── __init__.py │ │ ├── helpers.py │ │ ├── network.py │ │ ├── redis.py │ │ ├── security.py │ │ └── shell.py ├── database │ ├── __init__.py │ └── orchestrator.py ├── entity │ ├── __init__.py │ ├── dbnode.py │ ├── dbobject.py │ ├── ensemble.py │ ├── entity.py │ ├── entityList.py │ ├── files.py │ ├── model.py │ └── strategies.py ├── error │ ├── __init__.py │ └── errors.py ├── experiment.py ├── log.py ├── ml │ ├── __init__.py │ ├── data.py │ ├── tf │ │ ├── __init__.py │ │ ├── data.py │ │ └── utils.py │ └── torch │ │ ├── __init__.py │ │ └── data.py ├── py.typed ├── servertype.py ├── settings │ ├── __init__.py │ ├── alpsSettings.py │ ├── base.py │ ├── containers.py │ ├── dragonRunSettings.py │ ├── mpiSettings.py │ ├── palsSettings.py │ ├── pbsSettings.py │ ├── settings.py │ ├── sgeSettings.py │ └── slurmSettings.py ├── status.py ├── templates │ └── templates │ │ └── preview │ │ └── plain_text │ │ ├── activeinfra.template │ │ ├── base.template │ │ ├── clientconfig.template │ │ ├── clientconfig_debug.template │ │ ├── clientconfig_info.template │ │ ├── clientconfigcolo.template │ │ ├── clientconfigcolo_debug.template │ │ ├── clientconfigcolo_info.template │ │ ├── ensemble.template │ │ ├── ensemble_debug.template │ │ ├── ensemble_info.template │ │ ├── experiment.template │ │ ├── model.template │ │ ├── model_debug.template │ │ ├── model_info.template │ │ ├── orchestrator.template │ │ ├── orchestrator_debug.template │ │ └── orchestrator_info.template └── wlm │ ├── __init__.py │ ├── pbs.py │ └── slurm.py └── tests ├── __init__.py ├── backends ├── run_sklearn_onnx.py ├── run_tf.py ├── run_torch.py ├── test_cli_mini_exp.py ├── test_dataloader.py ├── test_dbmodel.py ├── test_dbscript.py ├── test_onnx.py ├── test_tf.py └── test_torch.py ├── full_wlm ├── test_generic_batch_launch.py ├── test_generic_orc_launch_batch.py ├── test_mpmd.py ├── test_slurm_allocation.py ├── test_symlinking.py └── test_wlm_helper_functions.py ├── install ├── test_build.py ├── test_buildenv.py ├── test_mlpackage.py ├── test_package_retriever.py ├── test_platform.py └── test_redisai_builder.py ├── on_wlm ├── test_base_settings_on_wlm.py ├── test_colocated_model.py ├── test_containers_wlm.py ├── test_dragon.py ├── test_dragon_entrypoint.py ├── test_generic_orc_launch.py ├── test_het_job.py ├── test_launch_errors.py ├── test_local_step.py ├── test_preview_wlm.py ├── test_restart.py ├── test_simple_base_settings_on_wlm.py ├── test_simple_entity_launch.py ├── test_slurm_commands.py ├── test_stop.py └── test_wlm_orc_config_settings.py ├── test_alps_settings.py ├── test_batch_settings.py ├── test_cli.py ├── test_colo_model_local.py ├── test_config.py ├── test_configs ├── alloc_spec_sheet_examples │ ├── blank_alloc_specs.json │ ├── pbs_alloc_specs.example.json │ └── slurm_alloc_specs.example.json ├── bad.py ├── check_dirs.py ├── check_env.py ├── cov │ ├── cobalt_cov.cfg │ ├── local_cov.cfg │ ├── lsf_cov.cfg │ ├── pbs_cov.cfg │ └── slurm_cov.cfg ├── echo.py ├── generator_files │ ├── circular_config │ │ ├── h2o.inp │ │ └── sub_dir │ │ │ ├── circle │ │ │ └── hello.sh │ ├── easy │ │ ├── correct │ │ │ ├── MOM_input │ │ │ ├── example_input.i │ │ │ ├── in.airebo │ │ │ ├── in.atm │ │ │ ├── in.crack │ │ │ ├── in.ellipse.gayberne │ │ │ ├── input-file.inp │ │ │ ├── input.nml │ │ │ └── simple-H20.xml │ │ └── marked │ │ │ ├── MOM_input │ │ │ ├── example_input.i │ │ │ ├── in.airebo │ │ │ ├── in.atm │ │ │ ├── in.crack │ │ │ ├── in.ellipse.gayberne │ │ │ ├── input-file.inp │ │ │ ├── input.nml │ │ │ └── simple-H20.xml │ ├── in.atm │ ├── log_params │ │ ├── dir_test │ │ │ ├── dir_test_0 │ │ │ │ └── smartsim_params.txt │ │ │ ├── dir_test_1 │ │ │ │ └── smartsim_params.txt │ │ │ ├── dir_test_2 │ │ │ │ └── smartsim_params.txt │ │ │ └── dir_test_3 │ │ │ │ └── smartsim_params.txt │ │ └── smartsim_params.txt │ ├── med │ │ ├── correct │ │ │ ├── MOM_input │ │ │ ├── diag_table │ │ │ ├── example_input.i │ │ │ ├── in.airebo │ │ │ ├── in.atm │ │ │ ├── in.crack │ │ │ ├── in.ellipse.gayberne │ │ │ ├── input-file.inp │ │ │ ├── input.nml │ │ │ └── simple-H20.xml │ │ └── marked │ │ │ ├── MOM_input │ │ │ ├── diag_table │ │ │ ├── example_input.i │ │ │ ├── in.airebo │ │ │ ├── in.atm │ │ │ ├── in.crack │ │ │ ├── in.ellipse.gayberne │ │ │ ├── input-file.inp │ │ │ ├── input.nml │ │ │ └── simple-H20.xml │ ├── multi_tags_template.sh │ ├── new-tag │ │ ├── correct │ │ │ ├── MOM_input │ │ │ ├── diag_table │ │ │ ├── example_input.i │ │ │ ├── in.airebo │ │ │ ├── in.atm │ │ │ ├── in.crack │ │ │ ├── in.ellipse.gayberne │ │ │ ├── input-file.inp │ │ │ ├── input.nml │ │ │ └── simple-H20.xml │ │ └── marked │ │ │ ├── MOM_input │ │ │ ├── diag_table │ │ │ ├── example_input.i │ │ │ ├── in.airebo │ │ │ ├── in.atm │ │ │ ├── in.crack │ │ │ ├── in.ellipse.gayberne │ │ │ ├── input-file.inp │ │ │ ├── input.nml │ │ │ └── simple-H20.xml │ ├── tag_dir_template │ │ ├── nested_0 │ │ │ └── tagged_0.sh │ │ └── nested_1 │ │ │ └── tagged_1.sh │ ├── test_dir │ │ ├── test.in │ │ └── test_dir_1 │ │ │ └── config.txt │ ├── to_copy_dir │ │ └── mock.txt │ └── to_symlink_dir │ │ └── mock2.txt ├── hw_mpi.c ├── incoming_entities_reader.py ├── ml │ └── training_service_torch.py ├── mpi │ └── mpi_hello.c ├── mpi_impl_stubs │ ├── openmpi4 │ │ ├── mpiexec │ │ ├── mpirun │ │ └── orterun │ ├── pals │ │ └── mpiexec │ └── slurm │ │ └── mpiexec ├── printing_model.py ├── qstat.json ├── reconnect_node.py ├── reconnect_sim.py ├── run_dbscript_smartredis.py ├── run_pt_dbmodel_smartredis.py ├── run_tf_dbmodel_smartredis.py ├── sample.json ├── send_data.py ├── send_data_local_smartredis.py ├── sleep.py ├── smartredis │ ├── consumer.py │ ├── dbid.py │ ├── multidbid.py │ ├── multidbid_colo_env_vars_only.py │ └── producer.py └── torchscript.py ├── test_containers.py ├── test_controller.py ├── test_controller_errors.py ├── test_controller_metadata_usage.py ├── test_dbnode.py ├── test_dragon_client.py ├── test_dragon_installer.py ├── test_dragon_launcher.py ├── test_dragon_run_policy.py ├── test_dragon_run_request.py ├── test_dragon_run_request_nowlm.py ├── test_dragon_runsettings.py ├── test_dragon_step.py ├── test_ensemble.py ├── test_entitylist.py ├── test_experiment.py ├── test_fixtures.py ├── test_generator.py ├── test_helpers.py ├── test_init.py ├── test_interrupt.py ├── test_launch_errors.py ├── test_local_launch.py ├── test_local_multi_run.py ├── test_local_restart.py ├── test_logs.py ├── test_manifest.py ├── test_metadata_integration.py ├── test_model.py ├── test_modelwriter.py ├── test_mpi_settings.py ├── test_multidb.py ├── test_orc_config_settings.py ├── test_orchestrator.py ├── test_output_files.py ├── test_pals_settings.py ├── test_pbs_parser.py ├── test_pbs_settings.py ├── test_preview.py ├── test_reconnect_orchestrator.py ├── test_run_settings.py ├── 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