.gitignore
README.md
setup.json
setup.py
aiida_raspa/__init__.py
aiida_raspa.egg-info/PKG-INFO
aiida_raspa.egg-info/SOURCES.txt
aiida_raspa.egg-info/dependency_links.txt
aiida_raspa.egg-info/entry_points.txt
aiida_raspa.egg-info/requires.txt
aiida_raspa.egg-info/top_level.txt
aiida_raspa/calculations/__init__.py
aiida_raspa/parsers/__init__.py
examples/simple_calculations/test_raspa_attach_file.py
examples/simple_calculations/test_raspa_attach_file/ACO.cif
examples/simple_calculations/test_raspa_attach_file/force_field.def
examples/simple_calculations/test_raspa_attach_file/force_field_mixing_rules.def
examples/simple_calculations/test_raspa_attach_file/methane.def
examples/simple_calculations/test_raspa_attach_file/pseudo_atoms.def
examples/workflows/isotherm.ipynb