├── .github ├── CODEOWNERS └── workflows │ ├── check_release_tag.py │ ├── ci.yml │ └── publish.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── .style.yapf ├── CONTRIBUTING.md ├── LICENSE.txt ├── MANIFEST.in ├── README.md ├── README_GUI.md ├── docs ├── Makefile ├── make.bat └── source │ ├── CONTRIBUTING.md │ ├── EXAMPLE_NACL.md │ ├── EXAMPLE_SILICA.md │ ├── LAMMPS_SILICA.md │ ├── README.md │ ├── README_GUI.md │ ├── _templates │ └── autosummary │ │ ├── class.rst │ │ └── module.rst │ ├── conf.py │ ├── example_cepstrum_doublecomp_NaCl.ipynb │ ├── example_cepstrum_singlecomp_silica.ipynb │ ├── example_input_formats.ipynb │ ├── index.rst │ └── modules.rst ├── examples ├── 01_example_cepstrum_singlecomp_silica.ipynb ├── 02_example_cepstrum_doublecomp_NaCl.ipynb ├── 03_cmdline_example_silica │ ├── README.md │ ├── output_ref.cepstral.dat │ ├── output_ref.cepstrumfiltered_psd.dat │ ├── output_ref.log │ ├── output_ref.plots.pdf │ ├── output_ref.psd.dat │ ├── output_ref.resampled_psd.dat │ └── run_example.sh ├── 04_cmdline_example_NaCl │ ├── README.md │ ├── output_ref.cepstral.dat │ ├── output_ref.cepstrumfiltered_psd.dat │ ├── output_ref.cospectrum.dat │ ├── output_ref.cospectrum.filt.dat │ ├── output_ref.log │ ├── output_ref.plots.pdf │ ├── output_ref.psd.dat │ ├── output_ref.resampled_psd.dat │ └── run_example.sh ├── 05_example_input_formats.ipynb ├── README.md └── data │ ├── NaCl │ └── NaCl.dat │ └── Silica │ ├── Silica.dat │ ├── Silica.npy │ └── lammps │ ├── BKSwolf_0.3.potrsq │ ├── README.md │ ├── convert_lammps_log.sh │ ├── silica.in │ ├── silica.out │ └── silica_216_1000K.init ├── pyproject.toml ├── setup.json ├── setup.py ├── sportran ├── README.md ├── __init__.py ├── analysis.py ├── current │ ├── __init__.py │ ├── current.py │ ├── electric.py │ ├── generic.py │ ├── heat.py │ ├── stress.py │ ├── tools │ │ ├── __init__.py │ │ └── fstar_analysis.py │ └── units │ │ ├── __init__.py │ │ ├── constants.py │ │ ├── electric.py │ │ ├── heat.py │ │ └── stress.py ├── i_o │ ├── __init__.py │ ├── _sportran_binary │ │ └── binary.py │ ├── extract_lammps_thermo.sh │ ├── read_lammps_datafile.py │ ├── read_lammps_dump.py │ ├── read_lammps_log.py │ └── read_tablefile.py ├── md │ ├── __init__.py │ ├── aic.py │ ├── cepstral.py │ ├── mdsample.py │ ├── resample.py │ └── tools │ │ ├── __init__.py │ │ ├── acf.py │ │ ├── armodel.py │ │ ├── filter.py │ │ ├── lpfilter.py │ │ ├── resample.py │ │ └── spectrum.py ├── plotter │ ├── __init__.py │ ├── cli.py │ ├── current.py │ ├── mdsample.py │ ├── plotter.py │ ├── style.py │ └── styles │ │ ├── __init__.py │ │ ├── api_style.mplstyle │ │ └── cli_style.mplstyle └── utils │ ├── __init__.py │ ├── attributedict.py │ ├── decorators.py │ ├── logger.py │ └── obsolete │ ├── blockanalysis.py │ └── blocks.py ├── sportran_gui ├── README_GUI.md ├── __init__.py ├── assets │ ├── __init__.py │ ├── icon.gif │ ├── languages.json │ └── window_icon.ico ├── core │ ├── __init__.py │ ├── control_unit.py │ └── settings.py ├── interfaces │ ├── __init__.py │ ├── fileManager.py │ ├── fstarSelector.py │ ├── headerSelector.py │ ├── otherVariables.py │ └── pstarSelector.py ├── main.py ├── thcp.ini └── utils │ ├── __init__.py │ ├── custom_widgets.py │ ├── tk_html_widgets │ ├── LICENSE │ ├── __init__.py │ └── html_parser.py │ └── utils.py └── tests ├── README.md ├── conftest.py ├── data ├── test_as_example.py ├── test_as_example ├── regenerate_results.py ├── test_example_NaCl.csv ├── test_example_NaCl.yml ├── test_example_SiO2.csv ├── test_example_SiO2.yml ├── test_example_SiO2_fixed_K.csv └── test_example_SiO2_fixed_K.yml ├── test_cli.py ├── test_cli ├── output.log.txt ├── output_no_w.log.txt ├── stderr.txt ├── stderr_no_w.txt ├── stdout.txt ├── stdout_no_w.txt ├── test_cli_NaCl.csv ├── test_cli_NaCl_no_w.csv └── test_cli_bin_output_NaCl.csv ├── test_notebooks.py └── test_notebooks ├── final_result1.txt └── final_result2.txt /.github/CODEOWNERS: 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