MANIFEST.in
README.md
setup.json
setup.py
aiida_crystal17/__init__.py
aiida_crystal17/aiida_compatability.py
aiida_crystal17/utils.py
aiida_crystal17.egg-info/PKG-INFO
aiida_crystal17.egg-info/SOURCES.txt
aiida_crystal17.egg-info/dependency_links.txt
aiida_crystal17.egg-info/entry_points.txt
aiida_crystal17.egg-info/requires.txt
aiida_crystal17.egg-info/top_level.txt
aiida_crystal17/calculations/__init__.py
aiida_crystal17/calculations/cry_basic.py
aiida_crystal17/calculations/cry_main.py
aiida_crystal17/calculations/cry_main_immigrant.py
aiida_crystal17/cmndline/__init__.py
aiida_crystal17/cmndline/basis_set.py
aiida_crystal17/cmndline/options.py
aiida_crystal17/cmndline/structsettings.py
aiida_crystal17/data/__init__.py
aiida_crystal17/data/basis_set.py
aiida_crystal17/data/struct_settings.py
aiida_crystal17/parsers/__init__.py
aiida_crystal17/parsers/cry_basic.py
aiida_crystal17/parsers/geometry.py
aiida_crystal17/parsers/inputd12_read.py
aiida_crystal17/parsers/inputd12_write.py
aiida_crystal17/parsers/mainout_parse.py
aiida_crystal17/parsers/migrate.py
aiida_crystal17/tests/__init__.py
aiida_crystal17/tests/mock_runcry17
aiida_crystal17/tests/test_basis_data.py
aiida_crystal17/tests/test_cmnds.py
aiida_crystal17/tests/test_cry_basic.py
aiida_crystal17/tests/test_cry_main.py
aiida_crystal17/tests/test_cry_main_immigrant.py
aiida_crystal17/tests/test_inputd12_read.py
aiida_crystal17/tests/test_inputd12_write.py
aiida_crystal17/tests/test_inputschema.py
aiida_crystal17/tests/test_migrate.py
aiida_crystal17/tests/test_parse_geometry.py
aiida_crystal17/tests/test_structsettings_data.py
aiida_crystal17/tests/test_workflow_immigrant.py
aiida_crystal17/tests/utils.py
aiida_crystal17/tests/input_files/__init__.py
aiida_crystal17/tests/input_files/sto3g/__init__.py
aiida_crystal17/tests/input_files/tzvp/__init__.py
aiida_crystal17/tests/output_files/__init__.py
aiida_crystal17/validation/__init__.py
aiida_crystal17/workflows/__init__.py
aiida_crystal17/workflows/cry_main_immigrant.py
aiida_crystal17/workflows/symmetrise_3d_struct.py
examples/cli.py