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pyproject.toml
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setup.cfg
setup.py
envs/base/env.yaml
envs/base/requirements.in
envs/base/requirements.in~
envs/base/requirements.txt
envs/base/self.requirements.txt
envs/dev/env.yaml
envs/dev/requirements.in
envs/dev/requirements.in~
envs/dev/requirements.txt
envs/dev/self.requirements.txt
sphinx/Makefile
sphinx/conf.py
sphinx/index.rst
sphinx/_build/html/_static/file.png
sphinx/_build/html/_static/minus.png
sphinx/_build/html/_static/plus.png
sphinx/api/geomm._print_version.rst
sphinx/api/geomm._version.rst
sphinx/api/geomm.arrhenius.rst
sphinx/api/geomm.box_vectors.rst
sphinx/api/geomm.centering.rst
sphinx/api/geomm.centroid.rst
sphinx/api/geomm.distance.rst
sphinx/api/geomm.elements.data.rst
sphinx/api/geomm.elements.rst
sphinx/api/geomm.free_energy.rst
sphinx/api/geomm.grouping.rst
sphinx/api/geomm.kinetic_energy.rst
sphinx/api/geomm.pyqcprot.rst
sphinx/api/geomm.rmsd.rst
sphinx/api/geomm.rst
sphinx/api/geomm.sasa.rst
sphinx/api/geomm.superimpose.rst
sphinx/api/geomm.theobald_qcp.rst
sphinx/api/modules.rst
sphinx/source/changelog.rst
sphinx/source/dev_guide.rst
sphinx/source/general_info.rst
sphinx/source/glossary.rst
sphinx/source/installation.rst
sphinx/source/introduction.rst
sphinx/source/news.rst
sphinx/source/quick_start.rst
sphinx/source/reference.rst
sphinx/source/troubleshooting.rst
sphinx/source/users_guide.rst
sphinx/source/tutorials/example.rst
sphinx/source/tutorials/index.rst
src/geomm/__init__.py
src/geomm/_print_version.py
src/geomm/_version.py
src/geomm/arrhenius.py
src/geomm/box_vectors.py
src/geomm/centering.py
src/geomm/centroid.py
src/geomm/distance.py
src/geomm/free_energy.py
src/geomm/grouping.py
src/geomm/kinetic_energy.py
src/geomm/pyqcprot.c
src/geomm/pyqcprot.pyx
src/geomm/rmsd.py
src/geomm/sasa.py
src/geomm/superimpose.py
src/geomm/theobald_qcp.py
src/geomm.egg-info/PKG-INFO
src/geomm.egg-info/SOURCES.txt
src/geomm.egg-info/dependency_links.txt
src/geomm.egg-info/requires.txt
src/geomm.egg-info/top_level.txt
src/geomm/elements/__init__.py
src/geomm/elements/data.py