LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.json
setup.py
aiida_crystal17/__init__.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/calcfunctions/__init__.py
aiida_crystal17/calcfunctions/band_gap.py
aiida_crystal17/calculations/__init__.py
aiida_crystal17/calculations/cry_abstract.py
aiida_crystal17/calculations/cry_basic.py
aiida_crystal17/calculations/cry_main.py
aiida_crystal17/calculations/prop_abstract.py
aiida_crystal17/calculations/prop_doss.py
aiida_crystal17/calculations/prop_ech3.py
aiida_crystal17/calculations/prop_newk.py
aiida_crystal17/calculations/prop_ppan.py
aiida_crystal17/cmndline/__init__.py
aiida_crystal17/cmndline/basis_set.py
aiida_crystal17/cmndline/cmd_parser.py
aiida_crystal17/cmndline/options.py
aiida_crystal17/cmndline/symmetry.py
aiida_crystal17/common/__init__.py
aiida_crystal17/common/atoms.py
aiida_crystal17/common/dict_funcs.py
aiida_crystal17/common/kpoints.py
aiida_crystal17/common/mapping.py
aiida_crystal17/common/parsing.py
aiida_crystal17/data/__init__.py
aiida_crystal17/data/basis_set.py
aiida_crystal17/data/gcube.py
aiida_crystal17/data/input_params.py
aiida_crystal17/data/kinds.py
aiida_crystal17/data/symmetry.py
aiida_crystal17/immigration/__init__.py
aiida_crystal17/immigration/create_calcjob.py
aiida_crystal17/immigration/create_inputs.py
aiida_crystal17/parsers/__init__.py
aiida_crystal17/parsers/cry_doss.py
aiida_crystal17/parsers/cry_ech3.py
aiida_crystal17/parsers/cry_main.py
aiida_crystal17/parsers/cry_newk.py
aiida_crystal17/parsers/cry_ppan.py
aiida_crystal17/parsers/raw/__init__.py
aiida_crystal17/parsers/raw/crystal_fort25.py
aiida_crystal17/parsers/raw/crystal_fort9.py
aiida_crystal17/parsers/raw/crystal_ppan.py
aiida_crystal17/parsers/raw/crystal_stdout.py
aiida_crystal17/parsers/raw/doss_input.py
aiida_crystal17/parsers/raw/gaussian_cube.py
aiida_crystal17/parsers/raw/inputd12_read.py
aiida_crystal17/parsers/raw/inputd12_write.py
aiida_crystal17/parsers/raw/main_out.py
aiida_crystal17/parsers/raw/parse_bases.py
aiida_crystal17/parsers/raw/parse_fort34.py
aiida_crystal17/parsers/raw/pbs.py
aiida_crystal17/parsers/raw/prop_inputs.py
aiida_crystal17/parsers/raw/properties_stdout.py
aiida_crystal17/parsers/raw/vesta.py
aiida_crystal17/symmetry/__init__.py
aiida_crystal17/symmetry/symmetry.py
aiida_crystal17/tests/__init__.py
aiida_crystal17/tests/mock_crystal17.py
aiida_crystal17/tests/mock_properties17.py
aiida_crystal17/tests/resources.py
aiida_crystal17/tests/utils.py
aiida_crystal17/tests/raw_files/__init__.py
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aiida_crystal17/tests/test_validation/test_inputschema.py
aiida_crystal17/tests/test_workflows/__init__.py
aiida_crystal17/tests/test_workflows/test_crystal_main.py
aiida_crystal17/tests/test_workflows/test_crystal_props.py
aiida_crystal17/tests/test_workflows/test_symmetrise_3d_struct.py
aiida_crystal17/validation/__init__.py
aiida_crystal17/validation/utils.py
aiida_crystal17/validation/schemas/__init__.py
aiida_crystal17/validation/schemas/fitting.base.schema.json
aiida_crystal17/validation/schemas/fitting.lj.schema.json
aiida_crystal17/validation/schemas/fitting.reaxff.schema.json
aiida_crystal17/validation/schemas/fitting_settings.schema.json
aiida_crystal17/validation/schemas/inputd12.schema.json
aiida_crystal17/validation/schemas/potential.base.schema.json
aiida_crystal17/validation/schemas/potential.lj.schema.json
aiida_crystal17/validation/schemas/potential.reaxff.schema.json
aiida_crystal17/validation/schemas/prop.doss.schema.json
aiida_crystal17/validation/schemas/prop.ech3.schema.json
aiida_crystal17/validation/schemas/prop.newk.schema.json
aiida_crystal17/validation/schemas/prop.rotref.schema.json
aiida_crystal17/validation/schemas/structure.schema.json
aiida_crystal17/validation/schemas/symmetry.schema.json
aiida_crystal17/validation/schemas/vesta_input.schema.json
aiida_crystal17/workflows/__init__.py
aiida_crystal17/workflows/symmetrise_3d_struct.py
aiida_crystal17/workflows/crystal_main/__init__.py
aiida_crystal17/workflows/crystal_main/base.py
aiida_crystal17/workflows/crystal_props/__init__.py
aiida_crystal17/workflows/crystal_props/base.py