QCFractal
A distributed compute and database platform for quantum chemistry.
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최종 버전 다운로드 (.zip)- bug_report.md
- feature_request.md
- question.md
- build_docs.yml
- codeql.yml
- core_tests.yml
- full_tests.yml
- full_tests_snowflake.yml
- CONTRIBUTING.md
- labeler.yml
- PULL_REQUEST_TEMPLATE.md
- meta.yaml
- meta.yaml
- meta.yaml
- meta.yaml
- Makefile
- NOTES
- entrypoint.sh
- configtable.py
- custom.css
- molssi_main_logo.png
- molssi_main_logo_inverted_white.png
- nsf.png
- qcarchive_logo.svg
- qcarchive_logo_inverted.svg
- README.md
- molssi_footer.html
- index.rst
- cli_admin.rst
- configuration.rst
- index.rst
- monitoring.rst
- portal_admin.rst
- setup.rst
- index.rst
- index.rst
- architecture_full.dia
- architecture_full.svg
- architecture_simple.dia
- architecture_simple.svg
- compute_tags.dia
- compute_tags.svg
- services_diagram.dia
- services_diagram.svg
- tasks_diagram.dia
- tasks_diagram.svg
- glossary.rst
- index.rst
- internal_jobs.rst
- snowflake.rst
- tasks_services.rst
- users_groups.rst
- index.rst
- qca_15min.ipynb
- record_query.ipynb
- record_retrieval.ipynb
- attachments.rst
- basics.rst
- caching.rst
- creating.rst
- index.rst
- maintenance.rst
- datasets.rst
- index.rst
- records.rst
- base_record_models.rst
- gridoptimization.rst
- manybody.rst
- neb.rst
- optimization.rst
- reaction.rst
- singlepoint.rst
- torsiondrive.rst
- auth.rst
- base_models.rst
- clients.rst
- external_files.rst
- index.rst
- internal_jobs.rst
- managers.rst
- metadata_models.rst
- molecules.rst
- projects.rst
- serverinfo.rst
- tasks_services.rst
- utils_misc.rst
- base.rst
- gridoptimization.rst
- index.rst
- manybody.rst
- neb.rst
- optimization.rst
- reaction.rst
- singlepoint.rst
- torsiondrive.rst
- client_setup.rst
- connecting_qcportal.rst
- index.rst
- metadata.rst
- molecule.rst
- query_iterators.rst
- record_management.rst
- record_retrieval.rst
- record_submission.rst
- troubleshooting.rst
- index.rst
- conf.py
- index.rst
- release_notes.rst
- Makefile
- requirements.txt
- fulltest_server.yaml
- fulltest_snowflake.yaml
- fulltest_testing.yaml
- fulltest_worker.yaml
- gha_fractal_compute.yaml
- gha_fractal_server.yaml
- qcf_basic.yaml
- clean.py
- error_psi4_water_energy_1.json.xz
- error_psi4_water_energy_2.json.xz
- gen_all.sh
- generate_error.py
- generate_gridoptimization.py
- generate_manybody.py
- generate_neb.py
- generate_optimization.py
- generate_reaction.py
- generate_singlepoint.py
- generate_torsiondrive.py
- go_C4H4N2OS_mopac_pm6.json.xz
- go_H2O2_psi4_b3lyp.json.xz
- go_H2O2_psi4_pbe.json.xz
- go_H3NS_psi4_pbe.json.xz
- mb_all_he4_psi4_multi.json.xz
- mb_all_he4_psi4_multiss.json.xz
- mb_cp_he4_psi4_mp2.json.xz
- neb_HCN_psi4_b3lyp_opt3.json.xz
- neb_HCN_psi4_pbe.json.xz
- neb_HCN_psi4_pbe0_opt1.json.xz
- neb_HCN_psi4_pbe_opt2.json.xz
- neb_HCN_psi4_pbe_opt_diff.json.xz
- opt_psi4_benzene.json.xz
- opt_psi4_fluoroethane_notraj.json.xz
- opt_psi4_methane.json.xz
- opt_psi4_methane_sometraj.json.xz
- rxn_H2_psi4_b3lyp_sp.json.xz
- rxn_H2O_psi4_b3lyp_sp.json.xz
- rxn_H2O_psi4_mp2_opt.json.xz
- rxn_H2O_psi4_mp2_optsp.json.xz
- sp_psi4_benzene_energy_1.json.xz
- sp_psi4_benzene_energy_2.json.xz
- sp_psi4_benzene_energy_3.json.xz
- sp_psi4_fluoroethane_wfn.json.xz
- sp_psi4_h2_b3lyp_nativefiles.json.xz
- sp_psi4_peroxide_energy_wfn.json.xz
- sp_psi4_water_energy.json.xz
- sp_psi4_water_gradient.json.xz
- sp_psi4_water_hessian.json.xz
- sp_rdkit_benzene_energy.json.xz
- sp_rdkit_water_energy.json.xz
- td_C9H11NO2_mopac_pm6.json.xz
- td_H2O2_mopac_pm6.json.xz
- td_H2O2_psi4_pbe.json.xz
- td_H2O2_psi4_pbe0.json.xz
- dict_hash_test_data.json.xz
- generate_random.py
- gridoptimization_specification_tests.json.xz
- manybody_specification_tests.json.xz
- neb_specification_tests.json.xz
- optimization_specification_tests.json.xz
- qc_specification_tests.json.xz
- reaction_specification_tests.json.xz
- torsiondrive_specification_tests.json.xz
- empty_v0.50.sql_dump
- qcfractal_config_v0.15.8.yaml
- neb_C3H2N_0.json
- neb_C3H2N_1.json
- neb_C3H2N_10.json
- neb_C3H2N_11.json
- neb_C3H2N_12.json
- neb_C3H2N_13.json
- neb_C3H2N_14.json
- neb_C3H2N_15.json
- neb_C3H2N_16.json
- neb_C3H2N_17.json
- neb_C3H2N_18.json
- neb_C3H2N_19.json
- neb_C3H2N_2.json
- neb_C3H2N_20.json
- neb_C3H2N_3.json
- neb_C3H2N_4.json
- neb_C3H2N_5.json
- neb_C3H2N_6.json
- neb_C3H2N_7.json
- neb_C3H2N_8.json
- neb_C3H2N_9.json
- neb_C4H3N2_0.json
- neb_C4H3N2_1.json
- neb_C4H3N2_10.json
- neb_C4H3N2_11.json
- neb_C4H3N2_12.json
- neb_C4H3N2_13.json
- neb_C4H3N2_14.json
- neb_C4H3N2_15.json
- neb_C4H3N2_16.json
- neb_C4H3N2_17.json
- neb_C4H3N2_18.json
- neb_C4H3N2_19.json
- neb_C4H3N2_2.json
- neb_C4H3N2_20.json
- neb_C4H3N2_3.json
- neb_C4H3N2_4.json
- neb_C4H3N2_5.json
- neb_C4H3N2_6.json
- neb_C4H3N2_7.json
- neb_C4H3N2_8.json
- neb_C4H3N2_9.json
- neb_HCN_0.json
- neb_HCN_1.json
- neb_HCN_10.json
- neb_HCN_2.json
- neb_HCN_3.json
- neb_HCN_4.json
- neb_HCN_5.json
- neb_HCN_6.json
- neb_HCN_7.json
- neb_HCN_8.json
- neb_HCN_9.json
- benzene_dimer.json
- benzene_dimer.xyz
- go_C4H4N2OS.json
- go_C6H5N3.json
- go_H3NS.json
- hooh.json
- neon_tetramer.json
- peroxide2.json
- rxn_H.json
- rxn_H2.json
- rxn_H2O.json
- rxn_O2.json
- td_C7H8N2OS_1.json
- td_C7H8N2OS_2.json
- td_C9H11NO2_0.json
- td_C9H11NO2_1.json
- td_C9H11NO2_2.json
- td_C9H11NO2_3.json
- td_C9H11NO2_4.json
- td_C9H11NO2_5.json
- td_C9H11NO2_6.json
- td_C9H11NO2_7.json
- td_C9H11NO2_8.json
- td_C9H11NO2_9.json
- test_archive_1.tar.bz2
- test_archive_1.tar.gz
- test_archive_1.tar.xz
- test_archive_1.zip
- water_dimer_minima.json
- water_dimer_minima.psimol
- water_dimer_stretch.json
- water_dimer_stretch.psimol
- water_dimer_stretch2.json
- water_dimer_stretch2.psimol
- water_stacked.json
- error_psi4_water_energy_1.json.xz
- error_psi4_water_energy_2.json.xz
- go_C4H4N2OS_mopac_pm6.json.xz
- go_H2O2_psi4_b3lyp.json.xz
- go_H2O2_psi4_pbe.json.xz
- go_H3NS_psi4_pbe.json.xz
- mb_all_he4_psi4_multi.json.xz
- mb_all_he4_psi4_multiss.json.xz
- mb_cp_he4_psi4_mp2.json.xz
- neb_HCN_psi4_b3lyp_opt3.json.xz
- neb_HCN_psi4_pbe.json.xz
- neb_HCN_psi4_pbe0_opt1.json.xz
- neb_HCN_psi4_pbe_opt2.json.xz
- neb_HCN_psi4_pbe_opt_diff.json.xz
- opt_psi4_benzene.json.xz
- opt_psi4_fluoroethane_notraj.json.xz
- opt_psi4_methane.json.xz
- opt_psi4_methane_sometraj.json.xz
- rxn_H2_psi4_b3lyp_sp.json.xz
- rxn_H2O_psi4_b3lyp_sp.json.xz
- rxn_H2O_psi4_mp2_opt.json.xz
- rxn_H2O_psi4_mp2_optsp.json.xz
- sp_psi4_benzene_energy_1.json.xz
- sp_psi4_benzene_energy_2.json.xz
- sp_psi4_benzene_energy_3.json.xz
- sp_psi4_fluoroethane_wfn.json.xz
- sp_psi4_h2_b3lyp_nativefiles.json.xz
- sp_psi4_peroxide_energy_wfn.json.xz
- sp_psi4_water_energy.json.xz
- sp_psi4_water_gradient.json.xz
- sp_psi4_water_hessian.json.xz
- sp_rdkit_benzene_energy.json.xz
- sp_rdkit_water_energy.json.xz
- td_C9H11NO2_mopac_pm6.json.xz
- td_H2O2_mopac_pm6.json.xz
- td_H2O2_psi4_pbe.json.xz
- td_H2O2_psi4_pbe0.json.xz
- error_psi4_water_energy_1.json.xz
- error_psi4_water_energy_2.json.xz
- opt_psi4_benzene.json.xz
- opt_psi4_fluoroethane_notraj.json.xz
- opt_psi4_methane.json.xz
- opt_psi4_methane_sometraj.json.xz
- sp_psi4_benzene_energy_1.json.xz
- sp_psi4_benzene_energy_2.json.xz
- sp_psi4_benzene_energy_3.json.xz
- sp_psi4_fluoroethane_wfn.json.xz
- sp_psi4_h2_b3lyp_nativefiles.json.xz
- sp_psi4_peroxide_energy_wfn.json.xz
- sp_psi4_water_energy.json.xz
- sp_psi4_water_gradient.json.xz
- sp_psi4_water_hessian.json.xz
- sp_rdkit_benzene_energy.json.xz
- sp_rdkit_water_energy.json.xz
- error_psi4_water_energy_1.json.xz
- error_psi4_water_energy_2.json.xz
- go_C4H4N2OS_mopac_pm6.json.xz
- go_error_17761737.json.xz
- go_H2O2_psi4_b3lyp.json.xz
- go_H2O2_psi4_pbe.json.xz
- go_H3NS_psi4_pbe.json.xz
- mb_all_he4_psi4_multi.json.xz
- mb_all_he4_psi4_multiss.json.xz
- mb_cp_he4_psi4_mp2.json.xz
- neb_error_68251163.json.xz
- neb_HCN_psi4_b3lyp_opt3.json.xz
- neb_HCN_psi4_pbe.json.xz
- neb_HCN_psi4_pbe0_opt1.json.xz
- neb_HCN_psi4_pbe_opt2.json.xz
- neb_HCN_psi4_pbe_opt_diff.json.xz
- opt_error_118868739.json.xz
- opt_psi4_benzene.json.xz
- opt_psi4_fluoroethane_notraj.json.xz
- opt_psi4_methane.json.xz
- opt_psi4_methane_sometraj.json.xz
- rxn_error_118326390.json.xz
- rxn_H2_psi4_b3lyp_sp.json.xz
- rxn_H2O_psi4_b3lyp_sp.json.xz
- rxn_H2O_psi4_mp2_opt.json.xz
- rxn_H2O_psi4_mp2_optsp.json.xz
- sp_error_119608646.json.xz
- sp_error_123975361.json.xz
- sp_psi4_benzene_energy_1.json.xz
- sp_psi4_benzene_energy_2.json.xz
- sp_psi4_benzene_energy_3.json.xz
- sp_psi4_fluoroethane_wfn.json.xz
- sp_psi4_h2_b3lyp_nativefiles.json.xz
- sp_psi4_peroxide_energy_wfn.json.xz
- sp_psi4_water_energy.json.xz
- sp_psi4_water_gradient.json.xz
- sp_psi4_water_hessian.json.xz
- sp_rdkit_benzene_energy.json.xz
- sp_rdkit_water_energy.json.xz
- td_C9H11NO2_mopac_pm6.json.xz
- td_error_137174663.json.xz
- td_H2O2_mopac_pm6.json.xz
- td_H2O2_psi4_pbe.json.xz
- td_H2O2_psi4_pbe0.json.xz
- __init__.py
- data_generator.py
- helpers.py
- test_full_gridoptimization.py
- test_full_manybody.py
- test_full_neb.py
- test_full_optimization.py
- test_full_reaction.py
- test_full_singlepoint.py
- test_full_torsiondrive.py
- testing_classes.py
- testing_fixtures.py
- LICENSE
- pyproject.toml
- __init__.py
- hashing.py
- 2023-08-15-d1ee87a66b71_remove_created_on_from_task_service_.py
- 2023-09-14-13cb230def11_use_computed_column_for_dataset_lname.py
- 2023-11-27-de44b1b34097_make_db_more_timezone_aware.py
- 2024-01-06-49cfda6eb87e_remove_explicit_fix__columns_in_molecule.py
- 2024-04-04-6b24c66979ab_task_queue_improvements.py
- 2024-04-07-34d57d259c11_fix_unique_index_on_dataset_table.py
- 2024-04-09-f31c7897345f_add_tag_to_sort_task_queue_sort_index.py
- 2024-05-06-73b4838a6839_remove_server_stats_log.py
- 2024-05-06-75b80763e901_remove_compute_manager_log.py
- 2024-06-11-a5a701dc344d_delete_old_manybody.py
- 2024-06-11-fd95035b773b_new_manybody_code.py
- 2024-10-18-12e2ba353ee6_add_available_column_on_task_queue.py
- 2024-10-30-03c96181c90f_record_extras_not_nullable.py
- 2024-12-06-d03466436fec_merge_claim_speed_and_nullable_.py
- 2024-12-13-f8a7c273f18a_update_compute_role_for_new_endpoint.py
- 2024-12-17-12d37bad13ba_gridoptimization_spec_hashing.py
- 2024-12-17-518ee94f4749_torsiondrive_spec_hashing.py
- 2024-12-17-6b758fd53ff0_singlepoint_spec_hashing.py
- 2024-12-17-a3c51b03bc19_reaction_spec_hashing.py
- 2024-12-17-e04bf1eedfbc_optimization_spec_hashing.py
- 2024-12-18-0587bb0220aa_neb_spec_hashing.py
- 2024-12-18-8263992eb6c8_fix_task_queue_sort.py
- 2025-01-02-e798462e0c03_add_repeat_delay_to_internal_jobs.py
- 2025-01-03-02afa97249c7_add_external_files_table.py
- 2025-01-03-84285e3620fd_add_dataset_attachment_table.py
- 2025-01-07-c13116948b54_add_progress_description.py
- 2025-01-09-5f6f804e11d3_add_dataset_internal_jobs.py
- 2025-01-10-3690c677f8d1_add_internal_job_serial_group.py
- 2025-01-14-d5988aa750ae_merge_manybody_branch_with_changes.py
- 2025-03-13-236316a77635_remove_unused_columns_datasets.py
- 2025-03-14-2abde51b4bc7_rename_tag_and_priority_columns.py
- 2025-03-21-2c3c406a2750_rename_tags_on_managers.py
- 2025-03-23-521464fa93ca_add_user_session_table.py
- 2025-03-24-a036e75160ea_add_projects_tables.py
- 2025-04-05-1136ef3ba3ef_add_user_id_to_session_table.py
- 2025-04-05-8738641e0b90_add_public_id_to_sessions_table.py
- 2025-04-05-b664ee54c62a_add_user_preferences_table.py
- 2025-04-06-e15456ce68e2_change_session_data_column_type.py
- 2025-04-08-db730926b1b9_remove_role_table.py
- 2025-04-11-c5a3bed43646_rename_owner_user_remove_owner_group.py
- 2025-04-11-e98c86069950_merge_projects_and_no_owner_branches.py
- 2025-04-15-5ae71b845526_use_views_for_dataset_records.py
- 2025-04-15-ee68b4a1c346_use_views_for_record_parents_children.py
- 2025-04-16-56ef8ac1765b_merge_projects_and_db_views.py
- 2025-04-17-0390661b91bf_add_projects_views.py
- 2025-04-21-4d5ad63ad478_add_more_info_to_project_tables.py
- 2025-04-27-0c0b1dea52dc_merge_projects_and_manager_migrations.py
- 2025-04-27-93fa1a1b70f8_change_manager_programs_column_type.py
- 2025-04-27-a6a708376a1e_remove_project_molecules.py
- 2025-07-09-35bb042920a3_remove_manager_name_foreign_key.py
- 2026-02-27-83127ad1a00e_add_postgres_nulls_not_distinct_to_specs.py
- 2026-03-01-39abe82f389f_add_dataset_record_count_table.py
- 2026-03-28-865e4be6ef5c_update_external_files_desc_and_proj_.py
- 2026-04-30-67f7b25de401_finalize_migration_of_molecule_msgpack.py
- 2026-05-30-7952618c1c43_add_server_stats.py
- __init__.py
- env.py
- script.py.mako
- __init__.py
- auth_socket.py
- db_models.py
- global_role_permissions.yaml
- group_socket.py
- permission_evaluation.py
- role_permissions.py
- routes.py
- test_global_permissions.py
- test_group_client.py
- test_group_socket.py
- test_user_client.py
- test_user_socket.py
- user_socket.py
- __init__.py
- views.py
- __init__.py
- db_models.py
- routes.py
- socket.py
- test_socket.py
- __init__.py
- dataset_db_models.py
- dataset_socket.py
- record_db_models.py
- record_socket.py
- routes.py
- test_record_client.py
- test_record_socket.py
- test_record_socket_specs.py
- testing_helpers.py
- __init__.py
- db_models.py
- routes.py
- socket.py
- status.py
- test_client.py
- test_socket.py
- __init__.py
- db_models.py
- routes.py
- socket.py
- test_client.py
- test_client_query.py
- test_manager_client.py
- test_socket.py
- __init__.py
- dataset_db_models.py
- dataset_socket.py
- record_db_models.py
- record_socket.py
- routes.py
- test_record_client.py
- test_record_socket.py
- test_record_socket_specs.py
- testing_helpers.py
- __init__.py
- db_models.py
- from_files.py
- routes.py
- socket.py
- test_client.py
- test_client_query.py
- test_socket.py
- __init__.py
- dataset_db_models.py
- dataset_socket.py
- record_db_models.py
- record_socket.py
- routes.py
- test_record_client.py
- test_record_socket.py
- test_record_socket_specs.py
- testing_helpers.py
- __init__.py
- dataset_db_models.py
- dataset_socket.py
- record_db_models.py
- record_socket.py
- routes.py
- test_record_client.py
- test_record_socket.py
- test_record_socket_specs.py
- testing_helpers.py
- __init__.py
- db_models.py
- utils.py
- __init__.py
- dataset_db_models.py
- dataset_socket.py
- record_db_models.py
- record_socket.py
- routes.py
- test_record_client.py
- test_record_socket.py
- test_record_socket_specs.py
- testing_helpers.py
- __init__.py
- db_models.py
- routes.py
- socket.py
- test_access_client.py
- test_access_client_query.py
- test_access_socket.py
- test_error_client.py
- test_error_client_query.py
- test_error_socket.py
- test_motd_client.py
- __init__.py
- db_models.py
- socket.py
- test_client.py
- test_socket.py
- __init__.py
- dataset_db_models.py
- dataset_socket.py
- record_db_models.py
- record_socket.py
- routes.py
- test_dataset_socket.py
- test_record_client.py
- test_record_socket.py
- test_record_socket_specs.py
- testing_helpers.py
- __init__.py
- db_models.py
- reset_logic.py
- routes.py
- socket.py
- test_reset_logic.py
- test_socket_badmanagers.py
- test_socket_claim.py
- test_socket_fullworkflow.py
- __init__.py
- dataset_db_models.py
- dataset_socket.py
- record_db_models.py
- record_socket.py
- routes.py
- test_record_client.py
- test_record_socket.py
- test_record_socket_specs.py
- testing_helpers.py
- __init__.py
- base_dataset_socket.py
- base_record_socket.py
- dataset_db_models.py
- dataset_db_views.py
- dataset_routes.py
- dataset_socket.py
- project_db_models.py
- project_routes.py
- project_socket.py
- record_db_models.py
- record_db_views.py
- record_routes.py
- record_socket.py
- record_utils.py
- register_all.py
- test_dataset_client.py
- test_dataset_socket.py
- test_project_client.py
- test_project_client_attachment.py
- test_record_client.py
- test_record_client_query.py
- test_record_client_waiting_reason.py
- test_record_status_changes.py
- test_record_status_changes_services.py
- testing_fixtures.py
- testing_helpers.py
- __init__.py
- base_orm.py
- column_types.py
- db_views.py
- helpers.py
- socket.py
- test_helpers.py
- __init__.py
- blueprint.py
- routes.py
- __init__.py
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- openapi.py
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- __init__.py
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- LICENSE
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- __init__.py
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- client.py
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- common_types.py
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- exceptions.py
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- manager_client.py
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- qcschema_v1.py
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- test_dataset_models.py
- test_hashing.py
- test_metadata_models.py
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- test_utils.py
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- LICENSE
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- generate_openapi_spec.py
- migrate_molecule_msgpack.py
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- .gitattributes
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- conftest.py
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