.gitignore
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LICENSE
README.md
pyproject.toml
setup.py
.conda/meta.yaml
.github/ISSUE_TEMPLATE/bug_report.md
.github/ISSUE_TEMPLATE/feature_request.md
.github/workflows/api_version_probe.py
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.github/workflows/publish-pypi.yml
.github/workflows/publish_doc_pages.yml
.github/workflows/unit_test.yml
.github/workflows/update_api.yml
doc/Makefile
doc/advanced_socket.md
doc/advanced_topics.md
doc/api_changes.md
doc/basic_usage.md
doc/conf.py
doc/contribute.md
doc/examples.md
doc/index.md
doc/installation.md
doc/maintainers.md
doc/make.bat
doc/package_components.md
doc/setup_environment.md
doc/test_coverage.md
doc/troubleshooting.md
doc/examples/external_mlff.md
doc/examples/geopt_compare.md
doc/examples/internal_mlff.md
doc/examples/simple_dft.md
doc/img/fig_sparc_api_overview.svg
doc/img/scheme-SPARC-socke-modes.svg
doc/img/scheme-SPARC-socket-modes.png
doc/img/scheme_api_architecture.png
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doc/img/scheme_socket_hetero.png
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doc/img/scheme_sparc_protocol.png
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doc/img/screenshots/api_update_pr_github.png
doc/img/screenshots/coverage_example.png
doc/img/screenshots/github_action_dispatch.png
doc/img/screenshots/github_pages_setting.png
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doc/maintainers/github.md
doc/maintainers/sparc-c-c++.md
doc/maintainers/sparc-x-api.md
examples/env.sh
examples/FileIO/md/ab-initio/run.py
examples/FileIO/md/mlff/run.py
examples/FileIO/relax/relax_cell/ab-initio/run.py
examples/FileIO/relax/relax_coords/ab-initio/run.py
examples/FileIO/relax/relax_coords/mlff/run.py
examples/active_learning/example_finetuna_minimal.py
examples/active_learning/ft_config_gemnet_gpu.yml
examples/simple_examples/ex0-eos.py
examples/simple_examples/ex1-ase-optimize.py
examples/socket/md/ab-initio/ase/run.py
examples/socket/md/ab-initio/plumed/run.py
examples/socket/md/mlff/plumed/run.py
examples/socket/relax/ab-initio/cell/run.py
examples/socket/relax/ab-initio/coords/run.py
examples/socket/relax/mlff/coords/run.py
examples/socket/singlepoint/spin-paired/run.py
examples/socket/singlepoint/spin-polarized/run.py
paper/README.md
paper/paper.bib
paper/paper.md
paper/fig/fig_socket_hetero.svg
paper/fig/fig_sparc_api_overview.svg
sparc/__init__.py
sparc/api.py
sparc/calculator.py
sparc/cli.py
sparc/client.py
sparc/common.py
sparc/docparser.py
sparc/download_data.py
sparc/io.py
sparc/quicktest.py
sparc/socketio.py
sparc/utils.py
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sparc/psp/83_Bi_15_2.4_2.8_pbe_n_v1.0.psp8
sparc/psp/README.md
sparc/sparc_json_api/parameters.json
sparc/sparc_parsers/__init__.py
sparc/sparc_parsers/aimd.py
sparc/sparc_parsers/atoms.py
sparc/sparc_parsers/geopt.py
sparc/sparc_parsers/inpt.py
sparc/sparc_parsers/ion.py
sparc/sparc_parsers/out.py
sparc/sparc_parsers/pseudopotential.py
sparc/sparc_parsers/static.py
sparc/sparc_parsers/utils.py
sparc_x_api.egg-info/PKG-INFO
sparc_x_api.egg-info/SOURCES.txt
sparc_x_api.egg-info/dependency_links.txt
sparc_x_api.egg-info/entry_points.txt
sparc_x_api.egg-info/requires.txt
sparc_x_api.egg-info/top_level.txt
tests/test_000_ase_io.py
tests/test_aimd_parser.py
tests/test_api_version.py
tests/test_bundle_to_calc.py
tests/test_calculator.py
tests/test_docparser.py
tests/test_downloader.py
tests/test_geopt_parser.py
tests/test_gui.py
tests/test_hubbard.py
tests/test_import.py
tests/test_inpt_parser.py
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tests/test_parse_atoms.py
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tests/outputs/WSe2_helix_static.sparc/WSe2_cyclix.inpt
tests/outputs/WSe2_helix_static.sparc/WSe2_cyclix.ion
tests/outputs/WSe2_helix_static.sparc/WSe2_cyclix.out
tests/outputs/WSe2_helix_static.sparc/WSe2_cyclix.static
tests/psps/33_As_15_1.8_2.1_pbe_n_v1.0.psp8
tests/psps/47_Ag_19_1.9_2.5_pbe_n_v1.0.psp8
tests/psps/Ag-LDA.pot
tests/psps/Ag-PBE.pot
tests/psps/As-pbe-bad.psp8
tests/sparc-latex-doc-202302/Electrostatics.tex
tests/sparc-latex-doc-202302/Introduction.tex
tests/sparc-latex-doc-202302/MD.tex
tests/sparc-latex-doc-202302/Manual.tex
tests/sparc-latex-doc-202302/Optimization.tex
tests/sparc-latex-doc-202302/Paral.tex
tests/sparc-latex-doc-202302/Print.tex
tests/sparc-latex-doc-202302/SCF.tex
tests/sparc-latex-doc-202302/Stress.tex
tests/sparc-latex-doc-202302/System.tex
tests/sparc-latex-doc-202302/highT/Introduction.tex
tests/sparc-latex-doc-202302/highT/Manual_highT.tex
tests/sparc-latex-doc-202302/highT/SQ.tex
tests/sparc-latex-socket-202401/BandStructure.tex
tests/sparc-latex-socket-202401/Electrostatics.tex
tests/sparc-latex-socket-202401/Introduction.tex
tests/sparc-latex-socket-202401/MD.tex
tests/sparc-latex-socket-202401/Manual.tex
tests/sparc-latex-socket-202401/Optimization.tex
tests/sparc-latex-socket-202401/Paral.tex
tests/sparc-latex-socket-202401/Print.tex
tests/sparc-latex-socket-202401/SCF.tex
tests/sparc-latex-socket-202401/Socket.tex
tests/sparc-latex-socket-202401/Stress.tex
tests/sparc-latex-socket-202401/System.tex
tests/sparc-latex-socket-202401/cyclix/FAQs.tex
tests/sparc-latex-socket-202401/cyclix/Introduction.tex
tests/sparc-latex-socket-202401/cyclix/Manual_cyclix.tex
tests/sparc-latex-socket-202401/cyclix/cyclix.tex
tests/sparc-latex-socket-202401/highT/Introduction.tex
tests/sparc-latex-socket-202401/highT/Manual_highT.tex
tests/sparc-latex-socket-202401/highT/SQ.tex