LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
versioneer.py
qcfractal/__init__.py
qcfractal/_version.py
qcfractal/alembic.ini
qcfractal/config.py
qcfractal/extras.py
qcfractal/port_util.py
qcfractal/postgres_harness.py
qcfractal/server.py
qcfractal/snowflake.py
qcfractal/testing.py
qcfractal/web_handlers.py
qcfractal.egg-info/PKG-INFO
qcfractal.egg-info/SOURCES.txt
qcfractal.egg-info/dependency_links.txt
qcfractal.egg-info/entry_points.txt
qcfractal.egg-info/requires.txt
qcfractal.egg-info/top_level.txt
qcfractal.egg-info/zip-safe
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/5be555fe9dc0_some_fields_not_null.py
qcfractal/alembic/versions/6adeb5d3032e_service_ordering.py
qcfractal/alembic/versions/6b07e9a3589d_mol_hash_not_uniq.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/c05d63683601_fix_indices_base_result_molecule.py
qcfractal/alembic/versions/c194a8ef6acf_protocols.py
qcfractal/alembic/versions/cc54842bb6ba_updates_dataset_pk.py
qcfractal/alembic/versions/cd3d3e2915ce_add_indices_to_access_and_base_result.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/fw_config_boot.yaml
qcfractal/cli/tests/manager_boot_template.yaml
qcfractal/cli/tests/setup.yaml
qcfractal/cli/tests/test_cli.py
qcfractal/data/__init__.py
qcfractal/interface/__init__.py
qcfractal/interface/client.py
qcfractal/interface/dict_utils.py
qcfractal/interface/hash_helpers.py
qcfractal/interface/statistics.py
qcfractal/interface/util.py
qcfractal/interface/visualization.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/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/torsiondrive.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/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/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/services/__init__.py
qcfractal/services/gridoptimization_service.py
qcfractal/services/service_util.py
qcfractal/services/services.py
qcfractal/services/torsiondrive_service.py
qcfractal/storage_sockets/__init__.py
qcfractal/storage_sockets/api_logger.py
qcfractal/storage_sockets/db_queries.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/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/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