.gitignore
LICENSE
README.md
pyproject.toml
pytest.ini
aiida_kkr/__init__.py
aiida_kkr.egg-info/PKG-INFO
aiida_kkr.egg-info/SOURCES.txt
aiida_kkr.egg-info/dependency_links.txt
aiida_kkr.egg-info/entry_points.txt
aiida_kkr.egg-info/requires.txt
aiida_kkr.egg-info/top_level.txt
aiida_kkr/calculations/__init__.py
aiida_kkr/calculations/kkr.py
aiida_kkr/calculations/kkrimp.py
aiida_kkr/calculations/kkrimporter.py
aiida_kkr/calculations/kkrnano.py
aiida_kkr/calculations/voro.py
aiida_kkr/cmdline/__init__.py
aiida_kkr/cmdline/data/__init__.py
aiida_kkr/cmdline/data/parameters.py
aiida_kkr/cmdline/data/structure.py
aiida_kkr/cmdline/launch/__init__.py
aiida_kkr/cmdline/launch/launch.py
aiida_kkr/cmdline/util/__init__.py
aiida_kkr/cmdline/util/defaults.py
aiida_kkr/cmdline/util/options.py
aiida_kkr/cmdline/util/types.py
aiida_kkr/cmdline/util/utils.py
aiida_kkr/cmdline/visualization/__init__.py
aiida_kkr/data/__init__.py
aiida_kkr/data/kkrstructure.py
aiida_kkr/data/strucwithpot.py
aiida_kkr/parsers/__init__.py
aiida_kkr/parsers/kkr.py
aiida_kkr/parsers/kkrimp.py
aiida_kkr/parsers/kkrimporter.py
aiida_kkr/parsers/kkrnano.py
aiida_kkr/parsers/make_tarball_output.py
aiida_kkr/parsers/voro.py
aiida_kkr/tests/workflows/t.py
aiida_kkr/tools/__init__.py
aiida_kkr/tools/bdg_tools.py
aiida_kkr/tools/combine_imps.py
aiida_kkr/tools/common_workfunctions.py
aiida_kkr/tools/context.py
aiida_kkr/tools/dict_util.py
aiida_kkr/tools/extract_kkrhost_noco_angles.py
aiida_kkr/tools/find_cluster_radius.py
aiida_kkr/tools/find_parent.py
aiida_kkr/tools/jij_tools.py
aiida_kkr/tools/kick_out_core_states.py
aiida_kkr/tools/make_supercell.py
aiida_kkr/tools/multi_imps_data_extract.py
aiida_kkr/tools/neworder_potential.py
aiida_kkr/tools/parse_dos.py
aiida_kkr/tools/plot_kkr.py
aiida_kkr/tools/save_output_nodes.py
aiida_kkr/tools/tools_kkrimp.py
aiida_kkr/workflows/KKRnanoDOSChain.py
aiida_kkr/workflows/__init__.py
aiida_kkr/workflows/_combine_V_imps_multiple.py
aiida_kkr/workflows/_combine_imps.py
aiida_kkr/workflows/_decimation.py
aiida_kkr/workflows/base_restart_calc.py
aiida_kkr/workflows/bs.py
aiida_kkr/workflows/dos.py
aiida_kkr/workflows/eos.py
aiida_kkr/workflows/gf_writeout.py
aiida_kkr/workflows/jijs.py
aiida_kkr/workflows/kkr_imp.py
aiida_kkr/workflows/kkr_imp_dos.py
aiida_kkr/workflows/kkr_imp_sub.py
aiida_kkr/workflows/kkr_scf.py
aiida_kkr/workflows/voro_start.py
docs/.gitignore
docs/Makefile
docs/rtd_settings.py
docs/source/conf.py
docs/source/index.rst
docs/source/nitpick-exceptions
docs/source/examples/kkr_bandstruc_example.py
docs/source/examples/kkr_short_example.py
docs/source/examples/kkrimp_dos_example.py
docs/source/images/22502.pdf
docs/source/images/AiiDA_transparent_logo.png
docs/source/images/DOS_Cu_example.png
docs/source/images/bandstruc_Cu_example.png
docs/source/images/impDOS_Au_Cu_example.png
docs/source/images/juKKR_logo_square_new.jpg
docs/source/images/plot_kkr_dos.png
docs/source/images/plot_kkr_eos.png
docs/source/images/plot_kkr_kkrcalc.png
docs/source/images/plot_kkr_multi_kkrscf.png
docs/source/images/plot_kkr_scf.png
docs/source/images/plot_kkr_startpot.png
docs/source/images/plot_kkr_structure.png
docs/source/module_guide/calculations.rst
docs/source/module_guide/data.rst
docs/source/module_guide/index.rst
docs/source/module_guide/parsers.rst
docs/source/module_guide/tools.rst
docs/source/module_guide/workflows.rst
docs/source/user_guide/calculations.rst
docs/source/user_guide/index.rst
docs/source/user_guide/tools.rst
docs/source/user_guide/workflows.rst
docs/source/user_guide/workfunctions.rst
examples/kkr_plugins_scf_wc_test.ipynb
examples/kkr_plugins_test.ipynb
tests/__init__.py
tests/check_pika-rabbitmq.py
tests/conftest.py
tests/dbsetup.py
tests/migrate_exports.py
tests/test_common_workfunctions.py
tests/test_common_workfunctions_with_rmq.py
tests/test_entrypoints.py
tests/test_kkrimp_tools.py
tests/test_plot_kkr.py
tests/verify_rmq_check.py
tests/calculations/__init__.py
tests/calculations/test_kkrcalc.py
tests/calculations/test_kkrimpcalc.py
tests/calculations/test_kkrnanocalc.py
tests/calculations/test_vorocalc.py
tests/cmdline/__init__.py
tests/cmdline/conftest.py
tests/cmdline/test_base_all_commands.py
tests/cmdline/data/__init__.py
tests/cmdline/data/test_data.py
tests/cmdline/launch/__init__.py
tests/cmdline/launch/test_launch.py
tests/cmdline/visualization/__init__.py
tests/cmdline/visualization/test_plot.py
tests/parsers/__init__.py
tests/parsers/test_kkr_parser.py
tests/parsers/test_kkrimp_parser.py
tests/parsers/test_kkrnano.py
tests/parsers/test_voronoi_parser.py
tests/tools/__init__.py
tests/tools/test_find_cluster_radius.py
tests/tools/test_find_parent.py
tests/tools/test_multi_imps_data_extract.py
tests/workflows/__init__.py
tests/workflows/test_bs_wc.py
tests/workflows/test_combine_imps.py
tests/workflows/test_decimate.py
tests/workflows/test_dos_wc.py
tests/workflows/test_eos.py
tests/workflows/test_gf_writeout_wc.py
tests/workflows/test_jij_wc.py
tests/workflows/test_kkrimp_dos_wc.py
tests/workflows/test_kkrimp_full_wc.py
tests/workflows/test_kkrimp_sub_wc.py
tests/workflows/test_scf_wc_simple.py
tests/workflows/test_vorostart_wc.py