LICENSE
README.md
pyproject.toml
src/aiida_chemshell/__init__.py
src/aiida_chemshell/utils.py
src/aiida_chemshell.egg-info/PKG-INFO
src/aiida_chemshell.egg-info/SOURCES.txt
src/aiida_chemshell.egg-info/dependency_links.txt
src/aiida_chemshell.egg-info/entry_points.txt
src/aiida_chemshell.egg-info/requires.txt
src/aiida_chemshell.egg-info/top_level.txt
src/aiida_chemshell/calculations/__init__.py
src/aiida_chemshell/calculations/base.py
src/aiida_chemshell/parsers/__init__.py
src/aiida_chemshell/parsers/base.py
src/aiida_chemshell/workflows/__init__.py
src/aiida_chemshell/workflows/optimisation.py
tests/test_calculations.py
tests/test_error_codes.py
tests/test_inputs.py
tests/test_workflows.py