.gitignore
.readthedocs.yml
LICENSE
README.md
pyproject.toml
requirements.txt
.github/workflows/python-package.yml
.github/workflows/python-publish.yml
.github/workflows/python-publish.yml.bak
docs/Makefile
docs/README.md
docs/conf.py
docs/index.rst
docs/make.bat
docs/pymopac.rst
docs/requirements.txt
docs/.old/conf.py
docs/.old/index.rst
docs/.old/modules.rst
docs/.old/pymopac.rst
docs/.old/requirements.txt
pymopac/__init__.py
pymopac/helpers.py
pymopac/input.py
pymopac/output.py
pymopac.egg-info/PKG-INFO
pymopac.egg-info/SOURCES.txt
pymopac.egg-info/dependency_links.txt
pymopac.egg-info/requires.txt
pymopac.egg-info/top_level.txt
tests/conftest.py
tests/manual_plot.py
tests/test_Input.py
tests/test_InputOutput.py
tests/test_Output.py
tests/test_dependencies.py
tests/test_geo2mol.py
tests/test_gracefulFailure.py
tests/test_import.py
tests/test_mopac.py
tests/test_noDeps.py
tests/test_parsing.py
tests/test_salts.py
tests/test_stream.py
tests/test_verbose.py
tests/test_xyzParsing.py
tests/test_xyzchecker.py