LICENSE
pyproject.toml
qcfractal/__init__.py
qcfractal/alembic.ini
qcfractal/config.py
qcfractal/job_runner.py
qcfractal/port_util.py
qcfractal/postgres_harness.py
qcfractal/process_targets.py
qcfractal/qcfractal_server_cli.py
qcfractal/snowflake.py
qcfractal/test_config.py
qcfractal/test_db_connection.py
qcfractal/test_periodics.py
qcfractal/test_server_cli.py
qcfractal/test_snowflake.py
qcfractal/testing_helpers.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/alembic/__init__.py
qcfractal/alembic/env.py
qcfractal/alembic/script.py.mako
qcfractal/alembic/migration_helpers/__init__.py
qcfractal/alembic/migration_helpers/hashing.py
qcfractal/alembic/versions/2023-08-15-d1ee87a66b71_remove_created_on_from_task_service_.py
qcfractal/alembic/versions/2023-09-14-13cb230def11_use_computed_column_for_dataset_lname.py
qcfractal/alembic/versions/2023-11-27-de44b1b34097_make_db_more_timezone_aware.py
qcfractal/alembic/versions/2024-01-06-49cfda6eb87e_remove_explicit_fix__columns_in_molecule.py
qcfractal/alembic/versions/2024-04-04-6b24c66979ab_task_queue_improvements.py
qcfractal/alembic/versions/2024-04-07-34d57d259c11_fix_unique_index_on_dataset_table.py
qcfractal/alembic/versions/2024-04-09-f31c7897345f_add_tag_to_sort_task_queue_sort_index.py
qcfractal/alembic/versions/2024-05-06-73b4838a6839_remove_server_stats_log.py
qcfractal/alembic/versions/2024-05-06-75b80763e901_remove_compute_manager_log.py
qcfractal/alembic/versions/2024-06-11-a5a701dc344d_delete_old_manybody.py
qcfractal/alembic/versions/2024-06-11-fd95035b773b_new_manybody_code.py
qcfractal/alembic/versions/2024-10-18-12e2ba353ee6_add_available_column_on_task_queue.py
qcfractal/alembic/versions/2024-10-30-03c96181c90f_record_extras_not_nullable.py
qcfractal/alembic/versions/2024-12-06-d03466436fec_merge_claim_speed_and_nullable_.py
qcfractal/alembic/versions/2024-12-13-f8a7c273f18a_update_compute_role_for_new_endpoint.py
qcfractal/alembic/versions/2024-12-17-12d37bad13ba_gridoptimization_spec_hashing.py
qcfractal/alembic/versions/2024-12-17-518ee94f4749_torsiondrive_spec_hashing.py
qcfractal/alembic/versions/2024-12-17-6b758fd53ff0_singlepoint_spec_hashing.py
qcfractal/alembic/versions/2024-12-17-a3c51b03bc19_reaction_spec_hashing.py
qcfractal/alembic/versions/2024-12-17-e04bf1eedfbc_optimization_spec_hashing.py
qcfractal/alembic/versions/2024-12-18-0587bb0220aa_neb_spec_hashing.py
qcfractal/alembic/versions/2024-12-18-8263992eb6c8_fix_task_queue_sort.py
qcfractal/alembic/versions/2025-01-02-e798462e0c03_add_repeat_delay_to_internal_jobs.py
qcfractal/alembic/versions/2025-01-03-02afa97249c7_add_external_files_table.py
qcfractal/alembic/versions/2025-01-03-84285e3620fd_add_dataset_attachment_table.py
qcfractal/alembic/versions/2025-01-07-c13116948b54_add_progress_description.py
qcfractal/alembic/versions/2025-01-09-5f6f804e11d3_add_dataset_internal_jobs.py
qcfractal/alembic/versions/2025-01-10-3690c677f8d1_add_internal_job_serial_group.py
qcfractal/alembic/versions/2025-01-14-d5988aa750ae_merge_manybody_branch_with_changes.py
qcfractal/alembic/versions/2025-03-13-236316a77635_remove_unused_columns_datasets.py
qcfractal/alembic/versions/2025-03-14-2abde51b4bc7_rename_tag_and_priority_columns.py
qcfractal/alembic/versions/2025-03-21-2c3c406a2750_rename_tags_on_managers.py
qcfractal/alembic/versions/2025-03-23-521464fa93ca_add_user_session_table.py
qcfractal/alembic/versions/2025-03-24-a036e75160ea_add_projects_tables.py
qcfractal/alembic/versions/2025-04-05-1136ef3ba3ef_add_user_id_to_session_table.py
qcfractal/alembic/versions/2025-04-05-8738641e0b90_add_public_id_to_sessions_table.py
qcfractal/alembic/versions/2025-04-05-b664ee54c62a_add_user_preferences_table.py
qcfractal/alembic/versions/2025-04-06-e15456ce68e2_change_session_data_column_type.py
qcfractal/alembic/versions/2025-04-08-db730926b1b9_remove_role_table.py
qcfractal/alembic/versions/2025-04-11-c5a3bed43646_rename_owner_user_remove_owner_group.py
qcfractal/alembic/versions/2025-04-11-e98c86069950_merge_projects_and_no_owner_branches.py
qcfractal/alembic/versions/2025-04-15-5ae71b845526_use_views_for_dataset_records.py
qcfractal/alembic/versions/2025-04-15-ee68b4a1c346_use_views_for_record_parents_children.py
qcfractal/alembic/versions/2025-04-16-56ef8ac1765b_merge_projects_and_db_views.py
qcfractal/alembic/versions/2025-04-17-0390661b91bf_add_projects_views.py
qcfractal/alembic/versions/2025-04-21-4d5ad63ad478_add_more_info_to_project_tables.py
qcfractal/alembic/versions/2025-04-27-0c0b1dea52dc_merge_projects_and_manager_migrations.py
qcfractal/alembic/versions/2025-04-27-93fa1a1b70f8_change_manager_programs_column_type.py
qcfractal/alembic/versions/2025-04-27-a6a708376a1e_remove_project_molecules.py
qcfractal/alembic/versions/2025-07-09-35bb042920a3_remove_manager_name_foreign_key.py
qcfractal/alembic/versions/2026-02-27-83127ad1a00e_add_postgres_nulls_not_distinct_to_specs.py
qcfractal/alembic/versions/2026-03-01-39abe82f389f_add_dataset_record_count_table.py
qcfractal/components/__init__.py
qcfractal/components/base_dataset_socket.py
qcfractal/components/base_record_socket.py
qcfractal/components/dataset_db_models.py
qcfractal/components/dataset_db_views.py
qcfractal/components/dataset_routes.py
qcfractal/components/dataset_socket.py
qcfractal/components/project_db_models.py
qcfractal/components/project_routes.py
qcfractal/components/project_socket.py
qcfractal/components/record_db_models.py
qcfractal/components/record_db_views.py
qcfractal/components/record_routes.py
qcfractal/components/record_socket.py
qcfractal/components/record_utils.py
qcfractal/components/register_all.py
qcfractal/components/test_dataset_client.py
qcfractal/components/test_dataset_socket.py
qcfractal/components/test_project_client.py
qcfractal/components/test_record_client.py
qcfractal/components/test_record_client_query.py
qcfractal/components/test_record_client_waiting_reason.py
qcfractal/components/test_record_status_changes.py
qcfractal/components/test_record_status_changes_services.py
qcfractal/components/testing_fixtures.py
qcfractal/components/testing_helpers.py
qcfractal/components/auth/__init__.py
qcfractal/components/auth/auth_socket.py
qcfractal/components/auth/db_models.py
qcfractal/components/auth/group_socket.py
qcfractal/components/auth/permission_evaluation.py
qcfractal/components/auth/role_permissions.py
qcfractal/components/auth/routes.py
qcfractal/components/auth/test_global_permissions.py
qcfractal/components/auth/test_group_client.py
qcfractal/components/auth/test_group_socket.py
qcfractal/components/auth/test_user_client.py
qcfractal/components/auth/test_user_socket.py
qcfractal/components/auth/user_socket.py
qcfractal/components/dataset_processing/__init__.py
qcfractal/components/dataset_processing/views.py
qcfractal/components/external_files/__init__.py
qcfractal/components/external_files/db_models.py
qcfractal/components/external_files/routes.py
qcfractal/components/external_files/socket.py
qcfractal/components/gridoptimization/__init__.py
qcfractal/components/gridoptimization/dataset_db_models.py
qcfractal/components/gridoptimization/dataset_socket.py
qcfractal/components/gridoptimization/record_db_models.py
qcfractal/components/gridoptimization/record_socket.py
qcfractal/components/gridoptimization/routes.py
qcfractal/components/gridoptimization/test_record_client.py
qcfractal/components/gridoptimization/test_record_socket.py
qcfractal/components/gridoptimization/test_record_socket_specs.py
qcfractal/components/gridoptimization/testing_helpers.py
qcfractal/components/internal_jobs/__init__.py
qcfractal/components/internal_jobs/db_models.py
qcfractal/components/internal_jobs/routes.py
qcfractal/components/internal_jobs/socket.py
qcfractal/components/internal_jobs/status.py
qcfractal/components/internal_jobs/test_client.py
qcfractal/components/internal_jobs/test_socket.py
qcfractal/components/managers/__init__.py
qcfractal/components/managers/db_models.py
qcfractal/components/managers/routes.py
qcfractal/components/managers/socket.py
qcfractal/components/managers/test_client.py
qcfractal/components/managers/test_client_query.py
qcfractal/components/managers/test_manager_client.py
qcfractal/components/managers/test_socket.py
qcfractal/components/manybody/__init__.py
qcfractal/components/manybody/dataset_db_models.py
qcfractal/components/manybody/dataset_socket.py
qcfractal/components/manybody/record_db_models.py
qcfractal/components/manybody/record_socket.py
qcfractal/components/manybody/routes.py
qcfractal/components/manybody/test_record_client.py
qcfractal/components/manybody/test_record_socket.py
qcfractal/components/manybody/test_record_socket_specs.py
qcfractal/components/manybody/testing_helpers.py
qcfractal/components/molecules/__init__.py
qcfractal/components/molecules/db_models.py
qcfractal/components/molecules/from_files.py
qcfractal/components/molecules/routes.py
qcfractal/components/molecules/socket.py
qcfractal/components/molecules/test_client.py
qcfractal/components/molecules/test_client_query.py
qcfractal/components/molecules/test_socket.py
qcfractal/components/neb/__init__.py
qcfractal/components/neb/dataset_db_models.py
qcfractal/components/neb/dataset_socket.py
qcfractal/components/neb/record_db_models.py
qcfractal/components/neb/record_socket.py
qcfractal/components/neb/routes.py
qcfractal/components/neb/test_record_client.py
qcfractal/components/neb/test_record_socket.py
qcfractal/components/neb/test_record_socket_specs.py
qcfractal/components/neb/testing_helpers.py
qcfractal/components/optimization/__init__.py
qcfractal/components/optimization/dataset_db_models.py
qcfractal/components/optimization/dataset_socket.py
qcfractal/components/optimization/record_db_models.py
qcfractal/components/optimization/record_socket.py
qcfractal/components/optimization/routes.py
qcfractal/components/optimization/test_record_client.py
qcfractal/components/optimization/test_record_socket.py
qcfractal/components/optimization/test_record_socket_specs.py
qcfractal/components/optimization/testing_helpers.py
qcfractal/components/outputstore/__init__.py
qcfractal/components/outputstore/db_models.py
qcfractal/components/outputstore/utils.py
qcfractal/components/reaction/__init__.py
qcfractal/components/reaction/dataset_db_models.py
qcfractal/components/reaction/dataset_socket.py
qcfractal/components/reaction/record_db_models.py
qcfractal/components/reaction/record_socket.py
qcfractal/components/reaction/routes.py
qcfractal/components/reaction/test_record_client.py
qcfractal/components/reaction/test_record_socket.py
qcfractal/components/reaction/test_record_socket_specs.py
qcfractal/components/reaction/testing_helpers.py
qcfractal/components/serverinfo/__init__.py
qcfractal/components/serverinfo/db_models.py
qcfractal/components/serverinfo/routes.py
qcfractal/components/serverinfo/socket.py
qcfractal/components/serverinfo/test_access_client.py
qcfractal/components/serverinfo/test_access_client_query.py
qcfractal/components/serverinfo/test_access_socket.py
qcfractal/components/serverinfo/test_error_client.py
qcfractal/components/serverinfo/test_error_client_query.py
qcfractal/components/serverinfo/test_error_socket.py
qcfractal/components/serverinfo/test_motd_client.py
qcfractal/components/services/__init__.py
qcfractal/components/services/db_models.py
qcfractal/components/services/socket.py
qcfractal/components/services/test_client.py
qcfractal/components/services/test_socket.py
qcfractal/components/singlepoint/__init__.py
qcfractal/components/singlepoint/dataset_db_models.py
qcfractal/components/singlepoint/dataset_socket.py
qcfractal/components/singlepoint/record_db_models.py
qcfractal/components/singlepoint/record_socket.py
qcfractal/components/singlepoint/routes.py
qcfractal/components/singlepoint/test_dataset_socket.py
qcfractal/components/singlepoint/test_record_client.py
qcfractal/components/singlepoint/test_record_socket.py
qcfractal/components/singlepoint/test_record_socket_specs.py
qcfractal/components/singlepoint/testing_helpers.py
qcfractal/components/tasks/__init__.py
qcfractal/components/tasks/db_models.py
qcfractal/components/tasks/reset_logic.py
qcfractal/components/tasks/routes.py
qcfractal/components/tasks/socket.py
qcfractal/components/tasks/test_socket_badmanagers.py
qcfractal/components/tasks/test_socket_claim.py
qcfractal/components/tasks/test_socket_fullworkflow.py
qcfractal/components/torsiondrive/__init__.py
qcfractal/components/torsiondrive/dataset_db_models.py
qcfractal/components/torsiondrive/dataset_socket.py
qcfractal/components/torsiondrive/record_db_models.py
qcfractal/components/torsiondrive/record_socket.py
qcfractal/components/torsiondrive/routes.py
qcfractal/components/torsiondrive/test_record_client.py
qcfractal/components/torsiondrive/test_record_socket.py
qcfractal/components/torsiondrive/test_record_socket_specs.py
qcfractal/components/torsiondrive/testing_helpers.py
qcfractal/db_socket/__init__.py
qcfractal/db_socket/base_orm.py
qcfractal/db_socket/column_types.py
qcfractal/db_socket/db_views.py
qcfractal/db_socket/helpers.py
qcfractal/db_socket/socket.py
qcfractal/db_socket/test_helpers.py
qcfractal/flask_app/__init__.py
qcfractal/flask_app/flask_app.py
qcfractal/flask_app/flask_session.py
qcfractal/flask_app/flask_socket.py
qcfractal/flask_app/handlers.py
qcfractal/flask_app/helpers.py
qcfractal/flask_app/home_v1.py
qcfractal/flask_app/load_user.py
qcfractal/flask_app/test_homepage.py
qcfractal/flask_app/waitress_app.py
qcfractal/flask_app/wrap_route.py
qcfractal/flask_app/api_v1/__init__.py
qcfractal/flask_app/api_v1/blueprint.py
qcfractal/flask_app/api_v1/routes.py
qcfractal/flask_app/auth_v1/__init__.py
qcfractal/flask_app/auth_v1/blueprint.py
qcfractal/flask_app/auth_v1/routes.py
qcfractal/flask_app/auth_v1/test_auth_jwt.py
qcfractal/flask_app/auth_v1/test_auth_sessions.py
qcfractal/flask_app/compute_v1/__init__.py
qcfractal/flask_app/compute_v1/blueprint.py
qcfractal/flask_app/compute_v1/routes.py