.gitignore
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CITATION.cff
LICENSE
README.md
RELEASING.md
codecov.yml
environment.yml
pyproject.toml
pytest.ini
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ThermoScreening/__init__.py
ThermoScreening/__main__.py
ThermoScreening/__version__.py
ThermoScreening/config.py
ThermoScreening/exceptions.py
ThermoScreening/version.py
ThermoScreening.egg-info/PKG-INFO
ThermoScreening.egg-info/SOURCES.txt
ThermoScreening.egg-info/dependency_links.txt
ThermoScreening.egg-info/entry_points.txt
ThermoScreening.egg-info/requires.txt
ThermoScreening.egg-info/scm_file_list.json
ThermoScreening.egg-info/scm_version.json
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ThermoScreening/calculator/__init__.py
ThermoScreening/calculator/dftbplus.py
ThermoScreening/calculator/orca.py
ThermoScreening/calculator/qm.py
ThermoScreening/calculator/xtb.py
ThermoScreening/calculator/xtb_cli.py
ThermoScreening/cli/.gitignore
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ThermoScreening/cli/dftb_setup.py
ThermoScreening/cli/thermo.py
ThermoScreening/thermo/__init__.py
ThermoScreening/thermo/_units.py
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ThermoScreening/thermo/atoms.py
ThermoScreening/thermo/cell.py
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ThermoScreening/thermo/ensemble.py
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ThermoScreening/thermo/kinetics.py
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ThermoScreening/thermo/reactions.py
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ThermoScreening/thermo/thermo.py
ThermoScreening/utils/__init__.py
ThermoScreening/utils/custom_logging.py
ThermoScreening/utils/header.py
ThermoScreening/utils/physicalConstants.py
benchmarks/.gitignore
conda-recipes/README.md
conda-recipes/thermoscreening/meta.yaml
docs/.gitignore
docs/api.rst
docs/conf.py
docs/configuration.rst
docs/index.rst
docs/installation.rst
docs/usage.rst
docs/_static/custom.css
docs/benchmarks/entropy_accuracy.md
examples/electronic_energy.txt
examples/frequency.txt
examples/geo_opt.xyz
examples/gibbs_dftb.log
examples/mass.txt
examples/python.log
examples/thermo.in
examples/thermo_old.log
examples/Notebooks/.gitignore
examples/Notebooks/dftbplus/ThermoScreening.ipynb
tests/__init__.py
tests/conftest.py
tests/test_package_init.py
tests/calculator/test_dftbplus.py
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