├── .github └── workflows │ ├── draft-pdf.yml │ └── unit-tests.yml ├── .gitignore ├── .readthedocs.yaml ├── Benchmark.ipynb ├── CITATION.cff ├── Demo.ipynb ├── EPDIC18_DebyeCalculator_presentation_compressed.pdf ├── LICENSE.txt ├── README.md ├── debyecalculator ├── .coverage ├── __init__.py ├── data │ ├── AntiFluorite_Co2O.cif │ ├── AntiFluorite_Co2O_r10.xyz │ ├── ICSD_CollCode1504.cif │ ├── __init__.py │ ├── icsd_000001_cc.cif │ ├── icsd_000029_cc.cif │ ├── icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz │ └── sim_Ag2O_cc_r4_lc_2.64_4_AntiFlourite.xyz ├── debye_calculator.py ├── display_assets │ ├── a.png │ ├── a_inv.png │ ├── a_sq.png │ ├── batch_size.png │ ├── choose_hardware.png │ ├── enter_path.png │ ├── file_1.png │ ├── file_2.png │ ├── fq.png │ ├── global_biso.png │ ├── gr.png │ ├── iq.png │ ├── iq_scaling.png │ ├── max_norm.png │ ├── presets.png │ ├── qdamp.png │ ├── qslider.png │ ├── qstep.png │ ├── radiation_type.png │ ├── radius_a.png │ ├── rslider.png │ ├── rstep.png │ ├── rthres.png │ ├── scattering_parameters.png │ ├── select_files.png │ ├── show_hide.png │ └── sq.png ├── htmlcov │ ├── __init___py.html │ ├── coverage_html.js │ ├── debye_calculator_py.html │ ├── favicon_32.png │ ├── index.html │ ├── jquery.ba-throttle-debounce.min.js │ ├── jquery.hotkeys.js │ ├── jquery.isonscreen.js │ ├── jquery.min.js │ ├── jquery.tablesorter.min.js │ ├── keybd_closed.png │ ├── keybd_open.png │ ├── status.json │ ├── style.css │ ├── test_debye_calculator_py.html │ ├── utility___init___py.html │ └── utility_profiling_py.html ├── old_unit_tests.py ├── test_debye_calculator.py ├── unittests_files │ ├── AntiFluorite_Co2O.cif │ ├── fq_AntiFluorite_Co2O_radius10.0.dat │ ├── gr_AntiFluorite_Co2O_radius10.0.dat │ ├── icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz │ ├── icsd_001504_cc_r6_lc_2.85_6_tetragonal_Fq.dat │ ├── icsd_001504_cc_r6_lc_2.85_6_tetragonal_Gr.dat │ ├── icsd_001504_cc_r6_lc_2.85_6_tetragonal_Iq.dat │ ├── icsd_001504_cc_r6_lc_2.85_6_tetragonal_Sq.dat │ ├── iq_AntiFluorite_Co2O_radius10.0.dat │ ├── sq_AntiFluorite_Co2O_radius10.0.dat │ └── structure_AntiFluorite_Co2O_radius10.0.xyz └── utility │ ├── SASCalculator.py │ ├── __init__.py │ ├── benchmark.py │ ├── benchmark_reference_DiffPy.csv │ ├── benchmark_reference_TITANRTX.csv │ ├── benchmark_structure.cif │ ├── elements_info.yaml │ ├── generate.py │ └── profiling.py ├── docs ├── Equations.md ├── High_level_implementation_details.md ├── Makefile ├── _build │ ├── doctrees │ │ ├── debyecalculator.doctree │ │ ├── environment.pickle │ │ └── index.doctree │ └── html │ │ ├── .buildinfo │ │ ├── .doctrees │ │ ├── debyecalculator.doctree │ │ ├── environment.pickle │ │ └── index.doctree │ │ ├── _sources │ │ ├── debyecalculator.rst.txt │ │ └── index.rst.txt │ │ ├── _static │ │ ├── _sphinx_javascript_frameworks_compat.js │ │ ├── basic.css │ │ ├── css │ │ │ ├── badge_only.css │ │ │ ├── fonts │ │ │ │ ├── Roboto-Slab-Bold.woff │ │ │ │ ├── Roboto-Slab-Bold.woff2 │ │ │ │ ├── Roboto-Slab-Regular.woff │ │ │ │ ├── Roboto-Slab-Regular.woff2 │ │ │ │ ├── fontawesome-webfont.eot │ │ │ │ ├── fontawesome-webfont.svg │ │ │ │ ├── fontawesome-webfont.ttf │ │ │ │ ├── fontawesome-webfont.woff │ │ │ │ ├── fontawesome-webfont.woff2 │ │ │ │ ├── lato-bold-italic.woff │ │ │ │ ├── lato-bold-italic.woff2 │ │ │ │ ├── lato-bold.woff │ │ │ │ ├── lato-bold.woff2 │ │ │ │ ├── lato-normal-italic.woff │ │ │ │ ├── lato-normal-italic.woff2 │ │ │ │ ├── lato-normal.woff │ │ │ │ └── lato-normal.woff2 │ │ │ └── theme.css │ │ ├── doctools.js │ │ ├── documentation_options.js │ │ ├── file.png │ │ ├── jquery.js │ │ ├── js │ │ │ ├── badge_only.js │ │ │ ├── html5shiv-printshiv.min.js │ │ │ ├── html5shiv.min.js │ │ │ └── theme.js │ │ ├── language_data.js │ │ ├── minus.png │ │ ├── plus.png │ │ ├── pygments.css │ │ ├── searchtools.js │ │ └── sphinx_highlight.js │ │ ├── debyecalculator.html │ │ ├── genindex.html │ │ ├── index.html │ │ ├── objects.inv │ │ ├── py-modindex.html │ │ ├── search.html │ │ └── searchindex.js ├── conf.py 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