AUTHORS.txt
CHANGELOG.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.json
setup.py
setup_requirements.txt
aiida_fleur/__init__.py
aiida_fleur.egg-info/PKG-INFO
aiida_fleur.egg-info/SOURCES.txt
aiida_fleur.egg-info/dependency_links.txt
aiida_fleur.egg-info/entry_points.txt
aiida_fleur.egg-info/requires.txt
aiida_fleur.egg-info/top_level.txt
aiida_fleur/calculation/__init__.py
aiida_fleur/calculation/fleur.py
aiida_fleur/calculation/fleurinputgen.py
aiida_fleur/cmdline/__init__.py
aiida_fleur/cmdline/data/__init__.py
aiida_fleur/cmdline/data/fleurinp.py
aiida_fleur/cmdline/data/parameters.py
aiida_fleur/cmdline/data/structure.py
aiida_fleur/cmdline/launch/__init__.py
aiida_fleur/cmdline/launch/launch.py
aiida_fleur/cmdline/list/__init__.py
aiida_fleur/cmdline/util/__init__.py
aiida_fleur/cmdline/util/defaults.py
aiida_fleur/cmdline/util/options.py
aiida_fleur/cmdline/util/types.py
aiida_fleur/cmdline/util/utils.py
aiida_fleur/cmdline/visualization/__init__.py
aiida_fleur/cmdline/workflows/__init__.py
aiida_fleur/common/__init__.py
aiida_fleur/common/constants.py
aiida_fleur/common/defaults.py
aiida_fleur/common/mapping.py
aiida_fleur/common/node_generators.py
aiida_fleur/data/__init__.py
aiida_fleur/data/fleurinp.py
aiida_fleur/data/fleurinpmodifier.py
aiida_fleur/parsers/__init__.py
aiida_fleur/parsers/fleur.py
aiida_fleur/parsers/fleur_inputgen.py
aiida_fleur/tools/StructureData_util.py
aiida_fleur/tools/__init__.py
aiida_fleur/tools/common_aiida.py
aiida_fleur/tools/common_fleur_wf.py
aiida_fleur/tools/common_fleur_wf_util.py
aiida_fleur/tools/create_corehole.py
aiida_fleur/tools/create_kpoints_from_distance.py
aiida_fleur/tools/data_handling.py
aiida_fleur/tools/decide_ncore.py
aiida_fleur/tools/dict_util.py
aiida_fleur/tools/element_econfig_list.py
aiida_fleur/tools/exp_bindingenergies.json
aiida_fleur/tools/extract_corelevels.py
aiida_fleur/tools/io_routines.py
aiida_fleur/tools/merge_parameter.py
aiida_fleur/tools/queue_defaults.py
aiida_fleur/tools/read_cif_folder.py
aiida_fleur/tools/xml_aiida_modifiers.py
aiida_fleur/tools/plot/__init__.py
aiida_fleur/tools/plot/fleur.py
aiida_fleur/workflows/__init__.py
aiida_fleur/workflows/banddos.py
aiida_fleur/workflows/base_fleur.py
aiida_fleur/workflows/base_relax.py
aiida_fleur/workflows/cfcoeff.py
aiida_fleur/workflows/corehole.py
aiida_fleur/workflows/create_magnetic_film.py
aiida_fleur/workflows/dmi.py
aiida_fleur/workflows/dos.py
aiida_fleur/workflows/eos.py
aiida_fleur/workflows/initial_cls.py
aiida_fleur/workflows/mae.py
aiida_fleur/workflows/mae_conv.py
aiida_fleur/workflows/optimize_para.py
aiida_fleur/workflows/orbcontrol.py
aiida_fleur/workflows/relax.py
aiida_fleur/workflows/scf.py
aiida_fleur/workflows/ssdisp.py
aiida_fleur/workflows/ssdisp_conv.py
aiida_fleur/workflows/strain.py
docs/Makefile
docs/README.rst
docs/rtd_settings.py
docs/source/conf.py
docs/source/index.rst
docs/source/nitpick-exceptions
docs/source/_static/theme_overrides.css
docs/source/devel_guide/dg_index.rst
docs/source/images/AiiDA_transparent_logo.png
docs/source/images/Bands_colored.png
docs/source/images/Lattice_constant.png
docs/source/images/Logo-JLVMD.png
docs/source/images/MAX-orizz.png
docs/source/images/Workchain_charts_corehole_wc.png
docs/source/images/Workchain_charts_dos_wc.png
docs/source/images/Workchain_charts_eos_wc.png
docs/source/images/Workchain_charts_initial_state.png
docs/source/images/Workchain_charts_relaxation.png
docs/source/images/Workchain_charts_scf_wc.png
docs/source/images/aiida_work2_ed.png
docs/source/images/all_logos.odg
docs/source/images/all_logos.png
docs/source/images/all_rmts_oqmd.png
docs/source/images/b_AiiDA_transparent_logo.png
docs/source/images/band_d_like.png
docs/source/images/band_f_like.png
docs/source/images/band_p_like.png
docs/source/images/band_s_like.png
docs/source/images/bandstructure.png
docs/source/images/convergence_all_MP_metals.png
docs/source/images/convergence_all_MP_metals1.png
docs/source/images/corehole_si_30528.pdf
docs/source/images/dos_76867.pdf
docs/source/images/dos_plot.png
docs/source/images/eos_49670.pdf
docs/source/images/eos_wc_outputnode.py
docs/source/images/fleur.png
docs/source/images/plot_fleur_capabilities.png
docs/source/images/plot_fleur_eos_mn.png
docs/source/images/plot_fleur_eos_sn.png
docs/source/images/plot_fleur_scf1.png
docs/source/images/plot_fleur_scf2.png
docs/source/images/plot_fleur_scf_m1.png
docs/source/images/plot_fleur_scf_m2.png
docs/source/images/scf_50816.pdf
docs/source/module_guide/code.rst
docs/source/module_guide/mg_index.rst
docs/source/module_guide/tools.rst
docs/source/reference/_changelog.md
docs/source/reference/index.rst
docs/source/user_guide/ug_index.rst
docs/source/user_guide/calculations/fleur_calculation_plugins.rst
docs/source/user_guide/calculations/fleurcode_plugin.rst
docs/source/user_guide/calculations/inpgen_plugin.rst
docs/source/user_guide/calculations/output_node_example.py
docs/source/user_guide/calculations/parameter_example.py
docs/source/user_guide/calculations/images/fleur_calc.png
docs/source/user_guide/calculations/images/fleurinpgen_calc.png
docs/source/user_guide/cmd/cmd_index.rst
docs/source/user_guide/data/fleur_data_plugins.rst
docs/source/user_guide/data/fleurinp_data.rst
docs/source/user_guide/data/fleurinp_modifier.rst
docs/source/user_guide/data/parameter_example.py
docs/source/user_guide/data/images/fleurinpdata.png
docs/source/user_guide/data/images/fleurinpmodifier.png
docs/source/user_guide/data/images/registration_methods.png
docs/source/user_guide/getting_started/getting_started.rst
docs/source/user_guide/hints/exit_codes.rst
docs/source/user_guide/hints/hints_faq.rst
docs/source/user_guide/tools/tools_index.rst
docs/source/user_guide/tutorials/tutorials.rst
docs/source/user_guide/workflows/base_relax_wc.rst
docs/source/user_guide/workflows/base_wc.rst
docs/source/user_guide/workflows/cfcoeff_wc.rst
docs/source/user_guide/workflows/corehole_wc.rst
docs/source/user_guide/workflows/create_magnetic_wc.rst
docs/source/user_guide/workflows/dmi_wc.rst
docs/source/user_guide/workflows/dos_band_wc.rst
docs/source/user_guide/workflows/eos_wc.rst
docs/source/user_guide/workflows/initial_cls_wc.rst
docs/source/user_guide/workflows/mae_conv_wc.rst
docs/source/user_guide/workflows/mae_wc.rst
docs/source/user_guide/workflows/orbcontrol_wc.rst
docs/source/user_guide/workflows/relax_wc.rst
docs/source/user_guide/workflows/scf_wc.rst
docs/source/user_guide/workflows/ssdisp_conv_wc.rst
docs/source/user_guide/workflows/ssdisp_wc.rst
docs/source/user_guide/workflows/wc_index.rst
docs/source/user_guide/workflows/code/banddos_parameters.py
docs/source/user_guide/workflows/code/banddos_submission.py
docs/source/user_guide/workflows/code/cfcoeff_parameters.py
docs/source/user_guide/workflows/code/corehole_parameters.py
docs/source/user_guide/workflows/code/corehole_submission.py
docs/source/user_guide/workflows/code/corehole_wc_outputnode.py
docs/source/user_guide/workflows/code/create_magnetic_parameters.py
docs/source/user_guide/workflows/code/create_magnetic_submission.py
docs/source/user_guide/workflows/code/dmi_parameters.py
docs/source/user_guide/workflows/code/dmi_wc_submission.py
docs/source/user_guide/workflows/code/initial_cls_parameters.py
docs/source/user_guide/workflows/code/initial_cls_submission.py
docs/source/user_guide/workflows/code/initial_cls_wc_outputnode.py
docs/source/user_guide/workflows/code/mae_conv_parameters.py
docs/source/user_guide/workflows/code/mae_conv_wc_submission.py
docs/source/user_guide/workflows/code/mae_parameters.py
docs/source/user_guide/workflows/code/mae_wc_submission.py
docs/source/user_guide/workflows/code/orbcontrol_parameters.py
docs/source/user_guide/workflows/code/orbcontrol_wc_outputnode.py
docs/source/user_guide/workflows/code/relax_parameters.py
docs/source/user_guide/workflows/code/relax_submission.py
docs/source/user_guide/workflows/code/scf_parameters.py
docs/source/user_guide/workflows/code/scf_wc_outputnode.py
docs/source/user_guide/workflows/code/scf_wc_submission.py
docs/source/user_guide/workflows/code/ssdisp_conv_parameters.py
docs/source/user_guide/workflows/code/ssdisp_conv_wc_submission.py
docs/source/user_guide/workflows/code/ssdisp_parameters.py
docs/source/user_guide/workflows/code/ssdisp_wc_submission.py
docs/source/user_guide/workflows/code/tutorial_submit_eos.py
docs/source/user_guide/workflows/images/base_restart_scheme.png
docs/source/user_guide/workflows/images/create_magnetic_AFM_bcc110.png
docs/source/user_guide/workflows/images/create_magnetic_AFM_fcc110.png
docs/source/user_guide/workflows/images/create_magnetic_scheme.png
docs/source/user_guide/workflows/images/dmi.png
docs/source/user_guide/workflows/images/mae_conv.png
docs/source/user_guide/workflows/images/mae_energies.png
docs/source/user_guide/workflows/images/mae_force.png
docs/source/user_guide/workflows/images/plot_fleur_orbcontrol.pdf
docs/source/user_guide/workflows/images/ssdisp_conv.png
docs/source/user_guide/workflows/images/ssdisp_energies.png
docs/source/user_guide/workflows/images/ssdisp_force.png
docs/source/user_guide/workflows/images/workchains2.png