├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ ├── feature_request.md │ ├── question---idea.md │ └── question.md └── workflows │ └── run-tests.yml ├── .gitignore ├── CHANGELOG.rst ├── CITATION.cff ├── CONTRIBUTING.rst ├── LICENSE ├── MANIFEST.in ├── README.rst ├── docs ├── Makefile ├── make.bat └── source │ ├── _static │ └── css │ │ └── custom.css │ ├── api_demo_dos_broadening.py │ ├── api_demo_pdos_broadening.py │ ├── api_demo_weightings.py │ ├── changelog.rst │ ├── cli.rst │ ├── conf.py │ ├── contributing.rst │ ├── figures │ ├── api_demo_weightings.png │ ├── api_dos_gaussian.png │ ├── api_pdos_lorentz.png │ ├── haxpes_fit_paper.pdf │ ├── ir_lda_700_better.png │ ├── ir_lda_700_quick.png │ ├── ir_schematic.pdf │ ├── ir_schematic.py │ ├── mgo_pdos_quick.png │ ├── mgo_xps.png │ ├── pe_schematic.pdf │ ├── pe_schematic.py │ ├── raman_lda_500.png │ ├── sno2_haxpes_data.png │ ├── sno2_ups_data.png │ └── sno2_xps_data.png │ ├── galore.cli.galore.rst │ ├── galore.cli.galore_get_cs.rst │ ├── galore.cli.galore_plot_cs.rst │ ├── galore.cli.rst │ ├── galore.cross_sections.rst │ ├── galore.formats.rst │ ├── galore.plot.rst │ ├── galore.rst │ ├── index.rst │ ├── modules.rst │ ├── readme.rst │ ├── references.bib │ ├── theory.rst │ └── tutorials.rst ├── galore ├── __init__.py ├── cli │ ├── __init__.py │ ├── galore.py │ ├── galore_get_cs.py │ ├── galore_plot_cs.py │ └── utils.py ├── cross_sections.py ├── data │ ├── cross_sections.json │ ├── cross_sections_haxpes.json │ ├── cross_sections_ups.json │ ├── scofield_data.db │ └── yeh-occ.txt ├── formats.py └── plot.py ├── paper.bib ├── paper.md ├── pyproject.toml ├── readthedocs.yml ├── requirements-readthedocs.txt ├── requirements-tests.txt └── test ├── CaF2 ├── ir_lda_700.txt └── raman_lda_500.dat ├── CdTe └── CdTe.gpw ├── DOSCAR.1 ├── MgO ├── CompleteDos.json.gz ├── MgO_Mg_dos.dat ├── MgO_O_dos.dat ├── MgO_total_dos.dat └── vasprun.xml.gz ├── SnO2 ├── haxpes_data.csv ├── ups_data.csv ├── vasprun.xml.gz └── xps_data.csv ├── json_test.json ├── spin_samples └── mixed.dat ├── test.py ├── test_cross_sections.py ├── test_gpaw.py ├── test_plot.py ├── test_process_pdos.py └── test_xy_data.csv /.github/ISSUE_TEMPLATE/bug_report.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SMTG-Bham/galore/HEAD/.github/ISSUE_TEMPLATE/bug_report.md -------------------------------------------------------------------------------- /.github/ISSUE_TEMPLATE/feature_request.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SMTG-Bham/galore/HEAD/.github/ISSUE_TEMPLATE/feature_request.md -------------------------------------------------------------------------------- /.github/ISSUE_TEMPLATE/question---idea.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SMTG-Bham/galore/HEAD/.github/ISSUE_TEMPLATE/question---idea.md 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