├── .github └── workflows │ ├── build_and_test.yml │ ├── linting.yml │ ├── pip_install_test.yml │ └── releasing.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── CHANGELOG.rst ├── CITATION.cff ├── LICENSE ├── README.md ├── docs ├── Makefile ├── PyTASER.png ├── make.bat ├── requirements.txt └── source │ ├── PyTASER_DFT_Example.ipynb │ ├── PyTASER_MP_Example.ipynb │ ├── _static │ ├── PyTASER.png │ ├── jdos-tas-schematic.png │ └── orcid.svg │ ├── changelog_link.rst │ ├── conf.py │ ├── contributing.rst │ ├── contributors.rst │ ├── genindex.rst │ ├── index.rst │ ├── license.rst │ └── pytaser.rst ├── examples ├── CdTe │ ├── k666_Optics │ │ ├── WAVEDER │ │ └── vasprun.xml │ └── k888_Optics │ │ ├── WAVEDER │ │ └── vasprun.xml ├── GaAs │ ├── GaAs_savedfig.png │ ├── conc_xydata.json │ ├── gaas_conc_22.json │ ├── tas_2534.json │ └── temp_xydata.json ├── PyTASER_DFT_Example.ipynb ├── PyTASER_MP_Example.ipynb ├── TiO2-DAS │ ├── TiO2_das.json.gz │ ├── mp2657-tetragonal │ │ ├── WAVEDER │ │ └── vasprun.xml │ └── mp554278-monoclinic │ │ ├── WAVEDER │ │ └── vasprun.xml └── TiO2 │ ├── band │ ├── band.pdf │ ├── split-01 │ │ ├── KPOINTS │ │ └── vasprun.xml │ ├── split-02 │ │ ├── KPOINTS │ │ └── vasprun.xml │ ├── split-03 │ │ ├── KPOINTS │ │ └── vasprun.xml │ └── split-04 │ │ ├── KPOINTS │ │ └── vasprun.xml │ ├── dostest │ ├── 669 │ │ ├── dos.pdf │ │ └── vasprun.xml │ ├── 101015 │ │ └── vasprun.xml │ └── 121218 │ │ └── vasprun.xml │ └── vasprun.xml ├── pyproject.toml ├── pytaser ├── __init__.py ├── das_generator.py ├── generator.py ├── internal_abs_generator.py ├── kpoints.py ├── plotter.py └── tas.py ├── requirements.txt ├── setup.py └── tests ├── conftest.py ├── data_cdte ├── cdte_444_bs.json ├── cdte_444_dos.json ├── cdte_444_kweights.json ├── cdte_k666_sumo_absorption.dat ├── error_testing │ ├── CdTe_LVEL_False_WAVEDER │ ├── CdTe_LVEL_False_vasprun.xml │ ├── CdTe_symmetry_on_WAVEDER │ └── CdTe_symmetry_on_vasprun.xml └── remote_baseline_plots │ ├── alpha_cdte.png │ ├── jdos_cdte.png │ ├── jdos_diff_cdte.png │ ├── jdos_ev_cdte.png │ ├── jdos_lambda_cdte.png │ ├── tas_absorption_only_cdte.png │ ├── tas_cdte.png │ ├── tas_cdte_custom_legend.png │ ├── tas_cdte_scissor_bandgap_3eV.png │ ├── tas_ev_cdte.png │ └── tas_lambda_cdte.png ├── data_gaas ├── gaas_2534_bs.json ├── gaas_2534_dos.json ├── gaas_kweights.json ├── gaussian_123.json ├── new_gaas_2534_bs.json ├── new_gaas_2534_dos.json ├── remote_baseline_plots │ ├── jdos_ev_gaas.png │ ├── jdos_lambda_gaas.png │ ├── tas_ev_gaas.png │ ├── tas_lambda_gaas.png │ └── tas_lambda_gaas_transition_cutoff_greater_than_1.png └── tas_gaas.json ├── data_tio2_das └── remote_baseline_plots │ ├── TiO2_das_energy.png │ └── TiO2_das_nm.png ├── test_generator.py └── test_plotter.py /.github/workflows/build_and_test.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/WMD-group/PyTASER/HEAD/.github/workflows/build_and_test.yml 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