├── .conda └── meta.yaml ├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ └── feature_request.md └── workflows │ ├── api_version_probe.py │ ├── joss_paper.yml │ ├── publish-pypi.yml │ ├── publish_doc_pages.yml │ ├── unit_test.yml │ └── update_api.yml ├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE ├── README.md ├── doc ├── Makefile ├── advanced_socket.md ├── advanced_topics.md ├── api_changes.md ├── basic_usage.md ├── conf.py ├── contribute.md ├── examples.md ├── examples │ ├── external_mlff.md │ ├── geopt_compare.md │ ├── internal_mlff.md │ └── simple_dft.md ├── img │ ├── fig_sparc_api_overview.svg │ ├── scheme-SPARC-socke-modes.svg │ ├── scheme-SPARC-socket-modes.png │ ├── scheme_api_architecture.png │ ├── scheme_api_architecture.svg │ ├── scheme_socket_hetero.png │ ├── scheme_socket_hetero.svg │ ├── scheme_sparc_protocol.png │ ├── scheme_sparc_protocol.svg │ └── screenshots │ │ ├── api_update_pr_github.png │ │ ├── coverage_example.png │ │ ├── github_action_dispatch.png │ │ ├── github_pages_setting.png │ │ └── pypi_publisher_setup.png ├── index.md ├── installation.md ├── maintainers.md ├── maintainers │ ├── github.md │ ├── sparc-c-c++.md │ └── sparc-x-api.md ├── make.bat ├── package_components.md ├── setup_environment.md ├── test_coverage.md └── troubleshooting.md ├── examples ├── FileIO │ ├── md │ │ ├── ab-initio │ │ │ └── run.py │ │ └── mlff │ │ │ └── run.py │ └── relax │ │ ├── relax_cell │ │ └── ab-initio │ │ │ └── run.py │ │ └── relax_coords │ │ ├── ab-initio │ │ └── run.py │ │ └── mlff │ │ └── run.py ├── active_learning │ ├── example_finetuna_minimal.py │ └── ft_config_gemnet_gpu.yml ├── env.sh ├── simple_examples │ ├── ex0-eos.py │ └── ex1-ase-optimize.py └── socket │ ├── md │ ├── ab-initio │ │ ├── ase │ │ │ └── run.py │ │ └── plumed │ │ │ └── run.py │ └── mlff │ │ └── plumed │ │ └── run.py │ ├── relax │ ├── ab-initio │ │ ├── cell │ │ │ └── run.py │ │ └── coords │ │ │ └── run.py │ └── mlff │ │ └── coords │ │ └── run.py │ └── singlepoint │ ├── spin-paired │ └── run.py │ └── spin-polarized │ └── run.py ├── paper ├── README.md ├── fig │ ├── fig_socket_hetero.svg │ └── fig_sparc_api_overview.svg ├── paper.bib └── paper.md ├── pyproject.toml ├── setup.py ├── sparc ├── __init__.py ├── api.py ├── calculator.py ├── cli.py ├── client.py ├── common.py ├── docparser.py ├── download_data.py ├── io.py ├── psp │ └── README.md ├── quicktest.py ├── socketio.py ├── sparc_json_api │ └── parameters.json ├── sparc_parsers │ ├── __init__.py │ ├── aimd.py │ ├── atoms.py │ ├── geopt.py │ ├── inpt.py │ ├── ion.py │ ├── out.py │ ├── pseudopotential.py │ ├── static.py │ └── utils.py └── utils.py └── tests ├── archive ├── read_input.inpt ├── read_input.ion └── test.py ├── outputs ├── AlSi_primitive_quick_relax.sparc │ ├── AlSi_primitive_quick_relax.geopt │ ├── AlSi_primitive_quick_relax.inpt │ ├── AlSi_primitive_quick_relax.ion │ ├── AlSi_primitive_quick_relax.out │ └── output.sparc ├── Al_multi_geopt.sparc │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ ├── SPARC.geopt │ ├── SPARC.geopt_01 │ ├── SPARC.geopt_02 │ ├── SPARC.inpt │ ├── SPARC.ion │ ├── SPARC.out_01 │ ├── SPARC.out_02 │ └── SPARC.restart ├── Al_socket_bfgs.sparc │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ ├── SPARC.inpt │ ├── SPARC.ion │ ├── SPARC.out │ ├── SPARC.static │ ├── sparc-socket.traj │ └── sparc.log ├── Al_socket_volchange.sparc │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ ├── SPARC.inpt │ ├── SPARC.ion │ ├── SPARC.out │ ├── SPARC.static │ ├── single-points │ │ ├── sp_image00 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ │ ├── sp_image01 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ │ ├── sp_image02 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ │ ├── sp_image03 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ │ ├── sp_image04 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ │ ├── sp_image05 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ │ ├── sp_image06 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ │ ├── sp_image07 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ │ ├── sp_image08 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ │ └── sp_image09 │ │ │ ├── 13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 │ │ │ ├── SPARC.inpt │ │ │ ├── SPARC.ion │ │ │ ├── SPARC.out │ │ │ ├── SPARC.static │ │ │ └── sparc.log │ └── sparc.log ├── Alloy_geopt_ppd_bc.sparc │ ├── SPARC.geopt │ ├── SPARC.inpt │ ├── SPARC.ion │ └── SPARC.out ├── Cu_FCC.sparc │ ├── Cu_FCC.inpt │ ├── Cu_FCC.ion │ ├── Cu_FCC.out │ └── Cu_FCC.static ├── Fe2_spin_scan_gamma.sparc │ ├── Fe2_spin_scan_gamma.inpt │ ├── Fe2_spin_scan_gamma.ion │ ├── Fe2_spin_scan_gamma.out │ └── Fe2_spin_scan_gamma.static ├── H2O_sheet_yz.sparc │ ├── H2O_sheet.inpt │ ├── H2O_sheet.ion │ ├── H2O_sheet.out │ ├── H2O_sheet.static │ └── output.sparc ├── H2O_socket_incomplete.sparc │ ├── 01_H_1_1.0_1.0_pbe_v1.0.psp8 │ ├── 08_O_6_1.2_1.4_pbe_n_v1.0.psp8 │ ├── SPARC.inpt │ ├── SPARC.ion │ ├── SPARC.out │ ├── SPARC.static │ └── sparc.log ├── H2O_wire_z.sparc │ ├── H2O_wire.inpt │ ├── H2O_wire.ion │ ├── H2O_wire.out │ ├── H2O_wire.static │ └── output.sparc ├── MoO3_hubbard.sparc │ ├── MoO3_hubbard.inpt │ ├── MoO3_hubbard.ion │ ├── MoO3_hubbard.out │ └── MoO3_hubbard.static ├── NH3_sort_lbfgs_opt.sparc │ ├── 01_H_1_1.0_1.0_pbe_v1.0.psp8 │ ├── 07_N_5_1.2_1.4_pbe_n_v1.0.psp8 │ ├── SPARC.geopt │ ├── SPARC.inpt │ ├── SPARC.ion │ ├── SPARC.out │ ├── SPARC.restart │ └── sparc.log ├── Si8_cell_geopt_relax2.sparc │ ├── Si8_cell_geopt.geopt │ ├── Si8_cell_geopt.inpt │ ├── Si8_cell_geopt.ion │ └── Si8_cell_geopt.out ├── SiH4_quick.sparc │ ├── SiH4_quick.inpt │ ├── SiH4_quick.ion │ ├── SiH4_quick.out │ └── SiH4_quick.static ├── TiO2_orthogonal_quick_md.sparc │ ├── TiO2_orthogonal_quick_md.aimd │ ├── TiO2_orthogonal_quick_md.inpt │ ├── TiO2_orthogonal_quick_md.ion │ └── TiO2_orthogonal_quick_md.out └── WSe2_helix_static.sparc │ ├── WSe2_cyclix.inpt │ ├── WSe2_cyclix.ion │ ├── WSe2_cyclix.out │ └── WSe2_cyclix.static ├── psps ├── 33_As_15_1.8_2.1_pbe_n_v1.0.psp8 ├── 47_Ag_19_1.9_2.5_pbe_n_v1.0.psp8 ├── Ag-LDA.pot ├── Ag-PBE.pot └── As-pbe-bad.psp8 ├── sparc-latex-doc-202302 ├── Electrostatics.tex ├── Introduction.tex ├── MD.tex ├── Manual.tex ├── Optimization.tex ├── Paral.tex ├── Print.tex ├── SCF.tex ├── Stress.tex ├── System.tex └── highT │ ├── Introduction.tex │ ├── Manual_highT.tex │ └── SQ.tex ├── sparc-latex-socket-202401 ├── BandStructure.tex ├── Electrostatics.tex ├── Introduction.tex ├── MD.tex ├── Manual.tex ├── Optimization.tex ├── Paral.tex ├── Print.tex ├── SCF.tex ├── Socket.tex ├── Stress.tex ├── System.tex ├── cyclix │ ├── FAQs.tex │ ├── Introduction.tex │ ├── Manual_cyclix.tex │ └── cyclix.tex └── highT │ ├── Introduction.tex │ ├── Manual_highT.tex │ └── SQ.tex ├── test_000_ase_io.py ├── test_aimd_parser.py ├── test_api_version.py ├── test_bundle_to_calc.py ├── test_calculator.py ├── test_docparser.py ├── test_downloader.py ├── test_geopt_parser.py ├── test_gui.py ├── test_hubbard.py ├── test_import.py ├── test_inpt_parser.py ├── test_ion_parser.py ├── test_output_parser.py ├── test_parse_atoms.py ├── test_parser_utils.py ├── test_psp.py ├── test_quicktest.py ├── 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