LICENSE
README.md
pyproject.toml
speccert/__init__.py
speccert/citation.py
speccert/cli.py
speccert.egg-info/PKG-INFO
speccert.egg-info/SOURCES.txt
speccert.egg-info/dependency_links.txt
speccert.egg-info/entry_points.txt
speccert.egg-info/requires.txt
speccert.egg-info/top_level.txt
speccert/core/__init__.py
speccert/core/dos_dband.py
speccert/core/scoring.py
speccert/core/uv_vis.py
speccert/core/vibrational.py
speccert/data/cccbdb_scaling.csv
speccert/parsers/__init__.py
speccert/parsers/gaussian_tddft.py
speccert/parsers/generic_spectra_csv.py
speccert/parsers/orca_freq.py
speccert/parsers/orca_tddft.py
speccert/parsers/vasp_doscar.py
speccert/reporters/__init__.py
speccert/reporters/html_report.py
speccert/reporters/manuscript_prep.py
speccert/reporters/plot_generator.py
tests/test_dos_dband.py
tests/test_orca_tddft_real.py
tests/test_parsers.py
tests/test_scoring.py
tests/test_uv_vis.py
tests/test_vibrational.py