./.codecov.yml LICENSE MANIFEST.in Makefile benchmarks/bench_copy.py benchmarks/bench_molecule_add.py benchmarks/bench_mongoengine.py benchmarks/bench_procedure.py benchmarks/bench_queue.py benchmarks/bench_queue_submit.py benchmarks/bench_result_add.py benchmarks/bench_task_get_next.py devtools/conda-envs/generate_envs.py devtools/docker/qcarchive_worker_openff/Dockerfile devtools/docker/qcfractal/Dockerfile devtools/docker/qcfractal_snowflake/Dockerfile devtools/old_migrations/drop_procedures.py devtools/old_migrations/mongo_to_SQL_v0.6.0_v0.7.0.py devtools/scripts/conda_env.py devtools/scripts/create_staging.py docs/qcfractal/Makefile docs/qcfractal/source/_static/custom.css docs/qcfractal/source/_static/js/theme.js docs/qcfractal/source/api.rst docs/qcfractal/source/changelog.rst docs/qcfractal/source/conf.py docs/qcfractal/source/database_design.rst docs/qcfractal/source/dev_guidelines.rst docs/qcfractal/source/flow.rst docs/qcfractal/source/glossary.rst docs/qcfractal/source/index.rst docs/qcfractal/source/install.rst docs/qcfractal/source/managers.rst docs/qcfractal/source/managers_config_api.rst docs/qcfractal/source/managers_detailed.rst docs/qcfractal/source/managers_faq.rst docs/qcfractal/source/managers_hpc.rst docs/qcfractal/source/managers_samples.rst docs/qcfractal/source/media/QCFractalQueueManager.xml docs/qcfractal/source/media/QCQuManagerBasic.xml docs/qcfractal/source/media/QCQuManagerNetwork.xml docs/qcfractal/source/procedures.rst docs/qcfractal/source/qcarchive_overview.rst docs/qcfractal/source/quickstart.ipynb docs/qcfractal/source/results.rst docs/qcfractal/source/server_config.rst docs/qcfractal/source/server_init.rst docs/qcfractal/source/server_start.rst docs/qcfractal/source/server_upgrade.rst docs/qcfractal/source/server_user.rst docs/qcfractal/source/server_view.rst docs/qcfractal/source/service-torsiondrive.rst docs/qcfractal/source/services.rst docs/qcfractal/source/setup_compute.rst docs/qcfractal/source/setup_quickstart.rst docs/qcfractal/source/setup_server.rst docs/qcportal/Makefile docs/qcportal/source/_static/custom.css docs/qcportal/source/_static/js/theme.js docs/qcportal/source/changelog.rst docs/qcportal/source/client-add-query.rst docs/qcportal/source/client-api.rst docs/qcportal/source/client-new-compute.rst docs/qcportal/source/client-record-query.rst docs/qcportal/source/client.rst docs/qcportal/source/collection-dataset.rst docs/qcportal/source/collection-optimization.rst docs/qcportal/source/collection-reactiondataset.rst docs/qcportal/source/collection-tasks.rst docs/qcportal/source/collection-torsiondrive.rst docs/qcportal/source/collections.rst docs/qcportal/source/conf.py docs/qcportal/source/glossary.rst docs/qcportal/source/index.rst docs/qcportal/source/install.rst docs/qcportal/source/record-api.rst docs/qcportal/source/record-optimization-example.ipynb docs/qcportal/source/record-optimization.rst docs/qcportal/source/record-overview.rst docs/qcportal/source/record-result-example.ipynb docs/qcportal/source/record-result.rst docs/qcportal/source/rest-api.rst pyproject.toml qcfractal/__init__.py qcfractal/_version.py qcfractal/alembic.ini qcfractal/alembic/README qcfractal/alembic/env.py qcfractal/alembic/script.py.mako qcfractal/alembic/versions/05ceea11b78a_base_records_msgpack_2.py qcfractal/alembic/versions/1134312ad4a3_results_msgpack_2.py qcfractal/alembic/versions/129ff3ce9247_add_collection_tables_dataset_reaction_.py qcfractal/alembic/versions/159ba85908fd_add_contributed_values_table.py qcfractal/alembic/versions/1604623c481a_id_pirmary_key_for_torsion_init_mol.py qcfractal/alembic/versions/1bd2f7711e68_wavefunction_table.py qcfractal/alembic/versions/26cfd7b0439e_add_access_logs_table.py qcfractal/alembic/versions/30fd8253d87f_kvstore_compress.py qcfractal/alembic/versions/4b27843a188a_v12_final.py qcfractal/alembic/versions/4bb79efa9855_add_queue_manager_id_to_base_results.py qcfractal/alembic/versions/5686f64a46c8_remove_error_field_from_task_queue.py qcfractal/alembic/versions/6adeb5d3032e_service_ordering.py qcfractal/alembic/versions/84c94a48e491_results_msgpack_1.py qcfractal/alembic/versions/8b0cd9accaf2_base_records_msgpack_1.py qcfractal/alembic/versions/963822c28879_molecule_msgpack_1.py qcfractal/alembic/versions/a2f76bb7be65_updates_collections_table_with_owner_.py qcfractal/alembic/versions/c194a8ef6acf_protocols.py qcfractal/alembic/versions/cc54842bb6ba_updates_dataset_pk.py qcfractal/alembic/versions/d28e52d86633_add_username_to_manager.py qcfractal/alembic/versions/d56ac42b9a43_molecule_msgpack_2.py qcfractal/alembic/versions/d5d88ac1d291_instrumentation.py qcfractal/alembic/versions/da7c6f141bcb_extras_msgpack_1.py qcfractal/alembic/versions/dd35678aae90_remove_baseresult_taskid.py qcfractal/alembic/versions/e32b61e2516f_extras_msgpack_2.py qcfractal/alembic/versions/fb5bd88ae2f3_task_waiting_sort.py qcfractal/alembic/versions/migration_helpers/__init__.py qcfractal/alembic/versions/migration_helpers/msgpack_migrations.py qcfractal/cli/__init__.py qcfractal/cli/cli_utils.py qcfractal/cli/qcfractal_manager.py qcfractal/cli/qcfractal_server.py qcfractal/cli/tests/__init__.py qcfractal/cli/tests/test_cli.py qcfractal/config.py qcfractal/data/__init__.py qcfractal/extras.py qcfractal/interface/__init__.py qcfractal/interface/client.py qcfractal/interface/collections/__init__.py qcfractal/interface/collections/collection.py qcfractal/interface/collections/collection_utils.py qcfractal/interface/collections/dataset.py qcfractal/interface/collections/dataset_view.py qcfractal/interface/collections/generic.py qcfractal/interface/collections/gridoptimization_dataset.py qcfractal/interface/collections/optimization_dataset.py qcfractal/interface/collections/reaction_dataset.py qcfractal/interface/collections/torsiondrive_dataset.py qcfractal/interface/data/__init__.py qcfractal/interface/data/data_getters.py qcfractal/interface/data/molecules/butane.json qcfractal/interface/data/molecules/helium_dimer.json qcfractal/interface/data/molecules/helium_dimer.psimol qcfractal/interface/data/molecules/hooh.json qcfractal/interface/data/molecules/neon_tetramer.psimol qcfractal/interface/data/molecules/water_dimer_minima.psimol qcfractal/interface/data/molecules/water_dimer_stretch.psimol qcfractal/interface/data/molecules/water_dimer_stretch2.psimol qcfractal/interface/data/options/psi_default.json qcfractal/interface/dict_utils.py qcfractal/interface/hash_helpers.py qcfractal/interface/models/__init__.py qcfractal/interface/models/common_models.py qcfractal/interface/models/gridoptimization.py qcfractal/interface/models/model_builder.py qcfractal/interface/models/model_utils.py qcfractal/interface/models/records.py qcfractal/interface/models/rest_models.py qcfractal/interface/models/task_models.py qcfractal/interface/models/tests/__init__.py qcfractal/interface/models/tests/test_common_models.py qcfractal/interface/models/tests/test_hashes.py qcfractal/interface/models/tests/test_model_utils.py qcfractal/interface/models/tests/test_rest_models.py qcfractal/interface/models/torsiondrive.py qcfractal/interface/statistics.py qcfractal/interface/tests/__init__.py qcfractal/interface/tests/test_dataset.py qcfractal/interface/tests/test_helper.py qcfractal/interface/tests/test_models.py qcfractal/interface/tests/test_molecule.py qcfractal/interface/tests/test_utils.py qcfractal/interface/tests/test_visualization.py qcfractal/interface/util.py qcfractal/interface/visualization.py qcfractal/port_util.py qcfractal/postgres_harness.py qcfractal/procedures/__init__.py qcfractal/procedures/base.py qcfractal/procedures/optimization.py qcfractal/procedures/procedures_util.py qcfractal/procedures/single.py qcfractal/queue/__init__.py qcfractal/queue/adapters.py qcfractal/queue/base_adapter.py qcfractal/queue/compress.py qcfractal/queue/executor_adapter.py qcfractal/queue/fireworks_adapter.py qcfractal/queue/handlers.py qcfractal/queue/managers.py qcfractal/queue/parsl_adapter.py qcfractal/server.py qcfractal/services/__init__.py qcfractal/services/gridoptimization_service.py qcfractal/services/service_util.py qcfractal/services/services.py qcfractal/services/torsiondrive_service.py qcfractal/snowflake.py qcfractal/storage_sockets/__init__.py qcfractal/storage_sockets/api_logger.py qcfractal/storage_sockets/db_queries.py qcfractal/storage_sockets/models/__init__.py qcfractal/storage_sockets/models/collections_models.py qcfractal/storage_sockets/models/results_models.py qcfractal/storage_sockets/models/sql_base.py qcfractal/storage_sockets/models/sql_models.py qcfractal/storage_sockets/sqlalchemy_socket.py qcfractal/storage_sockets/storage_socket.py qcfractal/storage_sockets/storage_utils.py qcfractal/storage_sockets/view.py qcfractal/testing.py qcfractal/tests/__init__.py qcfractal/tests/test_adapters.py qcfractal/tests/test_authentication.py qcfractal/tests/test_client.py qcfractal/tests/test_collections.py qcfractal/tests/test_compute.py qcfractal/tests/test_managers.py qcfractal/tests/test_procedures.py qcfractal/tests/test_server.py qcfractal/tests/test_services.py qcfractal/tests/test_sqlalchemy.py qcfractal/tests/test_storage.py qcfractal/tests/test_storage_queries.py qcfractal/web_handlers.py setup.cfg setup.py versioneer.py <<<<<< network # path=./coverage.xml /home/runner/work/QCFractal/QCFractal/qcfractal <<<<<< EOF