├── .github └── workflows │ └── install_test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE.txt ├── MANIFEST.in ├── README.md ├── conda.yml ├── docs ├── .nojekyll ├── Makefile ├── make.bat ├── notes.md └── source │ ├── _images │ └── pst_logo_landscape.png │ ├── _static │ ├── css │ │ └── custom.css │ └── pst_logo_landscape.png │ ├── api.rst │ ├── conf.py │ ├── examples.rst │ ├── examples │ ├── .gitignore │ ├── experiment_example.ipynb │ └── identifying_molecules.ipynb │ ├── faq.rst │ ├── index.rst │ ├── install.rst │ ├── modules.rst │ ├── pyspectools.astro.rst │ ├── pyspectools.fast.rst │ ├── pyspectools.mmw.rst │ ├── pyspectools.models.rst │ ├── pyspectools.qchem.rst │ ├── pyspectools.rst │ ├── pyspectools.spectra.rst │ └── setup.rst ├── pyproject.toml ├── pyspectools ├── .gitignore ├── __init__.py ├── _version.py ├── astro │ ├── __init__.py │ ├── analysis.py │ ├── conversions.py │ └── radiative.py ├── autofit.py ├── database.py ├── doubleresonance.py ├── figurefactory.py ├── fitting.py ├── ftmw_analysis.py ├── lineshapes.py ├── mmw │ ├── __init__.py │ ├── fft_routines.py │ ├── interpolation.py │ ├── mmw_analysis.py │ └── plotting_func.py ├── models │ ├── VarMolDetect.pt │ ├── __init__.py │ ├── classes.py │ └── torch_models.py ├── mpl_stylesheets │ ├── bokeh.yml │ ├── cfa.mplstyle │ ├── dark_presentation.mplstyle │ ├── presentation.mplstyle │ └── publication.mplstyle ├── parameters.json ├── parsers.py ├── pickett_terms.yml ├── pypickett.py ├── qchem │ ├── __init__.py │ ├── analysis.py │ ├── extrapolation.py │ ├── heat_analysis.py │ ├── multiwell.py │ ├── parsers.py │ └── utils.py ├── routines.py ├── spectra │ ├── __init__.py │ ├── analysis.py │ ├── assignment.py │ └── report_template.html ├── templates │ ├── asymmetrictop.json │ ├── asymmetrictop.yml │ ├── diatomic_hf.json │ ├── diatomic_hf.yml │ ├── metaldicarbide.json │ ├── metaldicarbide.yml │ ├── oblatetop.json │ ├── oblatetop.yml │ ├── prolatetop.json │ └── prolatetop.yml └── units.py ├── scripts ├── fit_DR.py └── generate_cat_ftb.py └── tests ├── generate_test_spectrum.py ├── routines ├── example.yml └── test_yaml.py ├── test_assignment.py └── test_inference.py /.github/workflows/install_test.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/laserkelvin/PySpecTools/HEAD/.github/workflows/install_test.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/laserkelvin/PySpecTools/HEAD/.gitignore -------------------------------------------------------------------------------- /.pre-commit-config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/laserkelvin/PySpecTools/HEAD/.pre-commit-config.yaml -------------------------------------------------------------------------------- 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