.gitignore
.gource.conf
.pre-commit-config.yaml
.travis.yml
AUTHORS.txt
CHANGELOG.md
LICENSE
MANIFEST.in
README.md
WF_STYLE_CONVENTION.txt
pytest.ini
setup.cfg
setup.json
setup.py
setup_requirements.txt
.ci/setup_profiles.sh
.ci/test_script.sh
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/commands/__init__.py
aiida_fleur/cmdline/commands/fleurinpdata.py
aiida_fleur/cmdline/commands/scf_wc.py
aiida_fleur/cmdline/commands/workchains.py
aiida_fleur/common/__init__.py
aiida_fleur/common/exceptions.py
aiida_fleur/common/mapping.py
aiida_fleur/common/workchain/__init__.py
aiida_fleur/common/workchain/utils.py
aiida_fleur/common/workchain/base/__init__.py
aiida_fleur/common/workchain/base/restart.py
aiida_fleur/data/__init__.py
aiida_fleur/data/fleurinp.py
aiida_fleur/data/fleurinpmodifier.py
aiida_fleur/fleur_schema/README
aiida_fleur/fleur_schema/__init__.py
aiida_fleur/fleur_schema/schemafile_index.py
aiida_fleur/fleur_schema/input/0.27/FleurInputSchema.xsd
aiida_fleur/fleur_schema/input/0.28/FleurInputSchema.xsd
aiida_fleur/fleur_schema/input/0.29/FleurInputSchema.xsd
aiida_fleur/fleur_schema/input/0.30/FleurInputSchema.xsd
aiida_fleur/parsers/__init__.py
aiida_fleur/parsers/fleur.py
aiida_fleur/parsers/fleur_inputgen.py
aiida_fleur/tests/.coveragerc
aiida_fleur/tests/README.txt
aiida_fleur/tests/__init__.py
aiida_fleur/tests/b_test_aiida_pytest_config.py
aiida_fleur/tests/config.yml
aiida_fleur/tests/conftest.py
aiida_fleur/tests/coverage.svg
aiida_fleur/tests/helpers.py
aiida_fleur/tests/pylint.svg
aiida_fleur/tests/run.sh
aiida_fleur/tests/run_all.sh
aiida_fleur/tests/run_all_cov.sh
aiida_fleur/tests/test_entrypoints.py
aiida_fleur/tests/calculation/__init__.py
aiida_fleur/tests/cmdline/__init__.py
aiida_fleur/tests/data/__init__.py
aiida_fleur/tests/data/test_fleurinp.py
aiida_fleur/tests/files/.DS_Store
aiida_fleur/tests/files/cif/AlB.cif
aiida_fleur/tests/files/inpxml/.DS_Store
aiida_fleur/tests/files/inpxml/Bi2Te3XML/.DS_Store
aiida_fleur/tests/files/inpxml/Bi2Te3XML/files/enpara
aiida_fleur/tests/files/inpxml/Bi2Te3XML/files/inp.xml
aiida_fleur/tests/files/inpxml/CuBandXML/files/enpara
aiida_fleur/tests/files/inpxml/CuBandXML/files/inp.xml
aiida_fleur/tests/files/inpxml/CuBulkXML/.DS_Store
aiida_fleur/tests/files/inpxml/CuBulkXML/files/enpara
aiida_fleur/tests/files/inpxml/CuBulkXML/files/inp.xml
aiida_fleur/tests/files/inpxml/CuDOSXML/files/enpara
aiida_fleur/tests/files/inpxml/CuDOSXML/files/inp.xml
aiida_fleur/tests/files/inpxml/Fe_1lXML/.DS_Store
aiida_fleur/tests/files/inpxml/Fe_1lXML/files/enpara
aiida_fleur/tests/files/inpxml/Fe_1lXML/files/inp.xml
aiida_fleur/tests/files/inpxml/Fe_1lXML/files/sym.out
aiida_fleur/tests/files/inpxml/Fe_1l_SOCXML/files/enpara
aiida_fleur/tests/files/inpxml/Fe_1l_SOCXML/files/inp.xml
aiida_fleur/tests/files/inpxml/Fe_1l_SOCXML/files/sym.out
aiida_fleur/tests/files/inpxml/Fe_bctXML/.DS_Store
aiida_fleur/tests/files/inpxml/Fe_bctXML/files/inp.xml
aiida_fleur/tests/files/inpxml/Fe_bctXML/files/sym.out
aiida_fleur/tests/files/inpxml/Fe_bct_LOXML/files/inp.xml
aiida_fleur/tests/files/inpxml/Fe_bct_LOXML/files/sym.out
aiida_fleur/tests/files/inpxml/Fe_bct_SOCXML/files/enpara
aiida_fleur/tests/files/inpxml/Fe_bct_SOCXML/files/inp.xml
aiida_fleur/tests/files/inpxml/Fe_bct_SOCXML/files/sym.out
aiida_fleur/tests/files/inpxml/Fe_fccXML/files/inp.xml
aiida_fleur/tests/files/inpxml/Fe_fccXML/files/inpFe.txt
aiida_fleur/tests/files/inpxml/Fe_fccXML/files/sym.out
aiida_fleur/tests/files/inpxml/NaOW/inp.xml
aiida_fleur/tests/files/inpxml/NiO_ldauXML/files/NiO
aiida_fleur/tests/files/inpxml/NiO_ldauXML/files/inp.xml
aiida_fleur/tests/files/inpxml/NiO_ldauXML/files/sym.out
aiida_fleur/tests/files/inpxml/PTO-SOCXML/files/enpara
aiida_fleur/tests/files/inpxml/PTO-SOCXML/files/inp.xml
aiida_fleur/tests/files/inpxml/PTO-SOCXML/files/sym.out
aiida_fleur/tests/files/inpxml/PTOXML/files/inp.xml
aiida_fleur/tests/files/inpxml/PTOXML/files/sym.out
aiida_fleur/tests/files/inpxml/W/.DS_Store
aiida_fleur/tests/files/inpxml/W/files/W_delta2_inp
aiida_fleur/tests/files/inpxml/W/files/W_delta_inp
aiida_fleur/tests/files/inpxml/W/files/inp.xml
aiida_fleur/tests/files/nonvalid_inpxml/crab/inp.xml
aiida_fleur/tests/files/nonvalid_inpxml/empty/inp.xml
aiida_fleur/tests/files/nonvalid_inpxml/non_existent_schema/inp.xml
aiida_fleur/tests/files/outxml/.DS_Store
aiida_fleur/tests/files/outxml/BeTi_out.xml
aiida_fleur/tests/files/outxml/all_test/Be27Ti9_out.xml
aiida_fleur/tests/files/outxml/all_test/Be_out.xml
aiida_fleur/tests/files/outxml/special/Fortran_garbage_BeTi_out.xml
aiida_fleur/tests/files/outxml/special/broken_BeTi_out.xml
aiida_fleur/tests/files/outxml/special/broken_first_BeTi_out.xml
aiida_fleur/tests/files/outxml/special/empty_out.xml
aiida_fleur/tests/fleur_schema/__init__.py
aiida_fleur/tests/fleur_schema/test_schema_files.py
aiida_fleur/tests/local_exe/README.txt
aiida_fleur/tests/old_todo/data/fleurinpmodifier/btest_fleurinpmodifier.py
aiida_fleur/tests/old_todo/util/36.dot
aiida_fleur/tests/old_todo/util/btest_common_fleur_wf.py
aiida_fleur/tests/old_todo/util/btest_create_corehole.py
aiida_fleur/tests/old_todo/util/btest_extract_corelevels.py
aiida_fleur/tests/old_todo/util/btest_extract_corelevels2.py
aiida_fleur/tests/old_todo/util/btest_read_cif_folder.py
aiida_fleur/tests/old_todo/util/outtest.xml
aiida_fleur/tests/old_todo/util/outtest2.xml
aiida_fleur/tests/parsers/__init__.py
aiida_fleur/tests/parsers/test_fleur_parser.py
aiida_fleur/tests/parsers/test_inpgen_parser.py
aiida_fleur/tests/tools/__init__.py
aiida_fleur/tests/tools/test_common_aiida.py
aiida_fleur/tests/tools/test_common_fleur_wf.py
aiida_fleur/tests/tools/test_common_fleur_wf_util.py
aiida_fleur/tests/tools/test_create_corehole.py
aiida_fleur/tests/tools/test_dict_util.py
aiida_fleur/tests/tools/test_element_econfig_list.py
aiida_fleur/tests/tools/test_extract_corelevels.py
aiida_fleur/tests/tools/test_graph_fleur.py
aiida_fleur/tests/tools/test_io_routines.py
aiida_fleur/tests/tools/test_read_cif_folder.py
aiida_fleur/tests/tools/test_xml_util.py
aiida_fleur/tests/workflows/__init__.py
aiida_fleur/tests/workflows/test_workflows_builder_init.py
aiida_fleur/tools/StructureData_util.py
aiida_fleur/tools/__init__.py
aiida_fleur/tools/check_existence.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/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/extract_corelevels.py
aiida_fleur/tools/graph_fleur.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_util.py
aiida_fleur/tools/plot/__init__.py
aiida_fleur/tools/plot/fleur.py
aiida_fleur/workflows/__init__.py
aiida_fleur/workflows/b_corehole.py.legacy
aiida_fleur/workflows/band.py
aiida_fleur/workflows/band2.py.legacy
aiida_fleur/workflows/base_fleur.py
aiida_fleur/workflows/corehole.py
aiida_fleur/workflows/corelevel.py.legacy
aiida_fleur/workflows/delta.py
aiida_fleur/workflows/delta_split.py.legacy
aiida_fleur/workflows/dmi.py
aiida_fleur/workflows/dos.py
aiida_fleur/workflows/dummy.py.legacy
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/relax.py
aiida_fleur/workflows/run_dummy.py.legacy
aiida_fleur/workflows/scf.py
aiida_fleur/workflows/ssdisp.py
aiida_fleur/workflows/ssdisp_conv.py
docs/Makefile
docs/README.rst
docs/b_requirements_for_rtd.txt
docs/requirements_for_rtd.txt
docs/requirements_for_rtd_aiida.txt
docs/rtd_settings.py
docs/source/b_index.rstb
docs/source/conf.py
docs/source/index.rst
docs/source/nitpick-exceptions
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/MAX-orizz.eps
docs/source/images/MAX-orizz.jpeg
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/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/images/scf_wc_outputnode.py
docs/source/module_guide/code.rst
docs/source/module_guide/mg_index.rst
docs/source/module_guide/tools.rst
docs/source/user_guide/ug_index.rst
docs/source/user_guide/cmd/cmd_index.rst
docs/source/user_guide/getting_started/getting_started.rst
docs/source/user_guide/plugin/fleur_plugins.rst
docs/source/user_guide/plugin/fleurcode_plugin.rst
docs/source/user_guide/plugin/fleurinp_data.rst
docs/source/user_guide/plugin/hints_faq.rst
docs/source/user_guide/plugin/inpgen_plugin.rst
docs/source/user_guide/plugin/output_node_example.py
docs/source/user_guide/plugin/parameter_example.py
docs/source/user_guide/plugin/images/fleur_calc.png
docs/source/user_guide/plugin/images/fleurinpdata.png
docs/source/user_guide/plugin/images/fleurinpgen_calc.png
docs/source/user_guide/tools/tools_index.rst
docs/source/user_guide/workflows/base_wc.rst
docs/source/user_guide/workflows/corehole_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/scf_wc.rst
docs/source/user_guide/workflows/wc_index.rst
examples/benchmarks/bench.py
examples/benchmarks/fleur_benchmark_resources.json
examples/inp_xml_files/Bi2Te3XML/files/enpara
examples/inp_xml_files/Bi2Te3XML/files/inp.xml
examples/inp_xml_files/CuBandXML/files/enpara
examples/inp_xml_files/CuBandXML/files/inp.xml
examples/inp_xml_files/CuBulkXML/files/enpara
examples/inp_xml_files/CuBulkXML/files/inp.xml
examples/inp_xml_files/CuDOSXML/files/enpara
examples/inp_xml_files/CuDOSXML/files/inp.xml
examples/inp_xml_files/Fe_1lXML/files/enpara
examples/inp_xml_files/Fe_1lXML/files/inp.xml
examples/inp_xml_files/Fe_1lXML/files/sym.out
examples/inp_xml_files/Fe_1l_SOCXML/files/enpara
examples/inp_xml_files/Fe_1l_SOCXML/files/inp.xml
examples/inp_xml_files/Fe_1l_SOCXML/files/sym.out
examples/inp_xml_files/Fe_bctXML/files/inp.xml
examples/inp_xml_files/Fe_bctXML/files/sym.out
examples/inp_xml_files/Fe_bct_LOXML/files/inp.xml
examples/inp_xml_files/Fe_bct_LOXML/files/sym.out
examples/inp_xml_files/Fe_bct_SOCXML/files/enpara
examples/inp_xml_files/Fe_bct_SOCXML/files/inp.xml
examples/inp_xml_files/Fe_bct_SOCXML/files/sym.out
examples/inp_xml_files/Fe_fccXML/files/inp.xml
examples/inp_xml_files/Fe_fccXML/files/inpFe.txt
examples/inp_xml_files/Fe_fccXML/files/sym.out
examples/inp_xml_files/NaOW/inp.xml
examples/inp_xml_files/NiO_ldauXML/files/NiO
examples/inp_xml_files/NiO_ldauXML/files/inp.xml
examples/inp_xml_files/NiO_ldauXML/files/sym.out
examples/inp_xml_files/PTO-SOCXML/files/enpara
examples/inp_xml_files/PTO-SOCXML/files/inp.xml
examples/inp_xml_files/PTO-SOCXML/files/sym.out
examples/inp_xml_files/PTOXML/files/inp.xml
examples/inp_xml_files/PTOXML/files/sym.out
examples/inp_xml_files/W/W_delta2_inp
examples/inp_xml_files/W/W_delta_inp
examples/inp_xml_files/W/inp.xml
examples/inp_xml_files/benchmarks/README
examples/inp_xml_files/benchmarks/fleur_big_TiO/input_files/inp.xml
examples/inp_xml_files/benchmarks/fleur_big_TiO2/input_files/inp.xml
examples/inp_xml_files/benchmarks/fleur_mid_CuAg/input_files/inp.xml
examples/inp_xml_files/benchmarks/fleur_mid_GaAs/input_files/inp.xml
examples/inp_xml_files/benchmarks/fleur_mid_GaAs/input_files/sym.out
examples/inp_xml_files/benchmarks/fleur_small_AuAg/input_files/inp.xml
examples/inp_xml_files/benchmarks/fleur_tiny_NaCl/input_files/inp.xml
examples/old_workflowtests/__init__.py
examples/old_workflowtests/test_inital_state.py
examples/old_workflowtests/test_run_scf2.py
examples/old_workflowtests/test_submit_inpgen.py
examples/old_workflowtests/old/__init__.py
examples/old_workflowtests/old/test_band.py
examples/old_workflowtests/old/test_dos.py
examples/old_workflowtests/old/test_eos.py
examples/old_workflowtests/old/test_eos_old.py
examples/old_workflowtests/old/test_relaxation.py
examples/old_workflowtests/old/test_scf.py
examples/old_workflowtests/old/test_scf2.py
examples/out_xml_files/out.xml
examples/out_xml_files/outBeCr.xml
examples/out_xml_files/old/out.xml
examples/out_xml_files/old/outCu.xml
examples/out_xml_files/old/outCuF.xml
examples/out_xml_files/old/outFe.xml
examples/out_xml_files/old/outHg.xml
examples/out_xml_files/old/outO.xml
examples/simple/Cu_bulk.py
examples/simple/Si_bulk.py
examples/simple/Si_bulk2.py
examples/simple/TiO2_and_MoS2_tutorial.ipynb
examples/submission/calculation_tests/check_test_fleur.py
examples/submission/calculation_tests/check_test_inpgen.py
examples/submission/calculation_tests/test_inpgen_complex.py
examples/submission/calculation_tests/test_inpgen_minimal.py
examples/submission/calculation_tests/test_run_fleur.py
examples/submission/calculation_tests/test_run_inpgen.py
examples/submission/calculation_tests/test_submit_fleur.py
examples/submission/calculation_tests/test_submit_fleur_lsf.py
examples/submission/calculation_tests/test_submit_fleur_lsf_serial.py
examples/submission/calculation_tests/test_submit_fleur_mpi.py
examples/submission/calculation_tests/test_submit_inpgen_calc.py
examples/submission/calculation_tests/test_submit_inpgen_process.py
examples/submission/fleur_specific_tests/test_Bi2Te3_fleur.py
examples/submission/fleur_specific_tests/test_CuBand_fleur.py
examples/submission/fleur_specific_tests/test_CuBulk_fleur.py
examples/submission/fleur_specific_tests/test_CuDOS_fleur.py
examples/submission/fleur_specific_tests/test_Fe_1lXML_fleur.py
examples/submission/fleur_specific_tests/test_Fe_1l_SOCXML_fleur.py
examples/submission/fleur_specific_tests/test_Fe_bctXML_fleur.py
examples/submission/fleur_specific_tests/test_Fe_bct_LOXML_fleur.py
examples/submission/fleur_specific_tests/test_Fe_bct_SOCXML_fleur.py
examples/submission/fleur_specific_tests/test_Fe_fccXML_fleur.py
examples/submission/fleur_specific_tests/test_NaOW_fleur.py
examples/submission/fleur_specific_tests/test_NiO_ldauXML_fleur.py
examples/submission/fleur_specific_tests/test_PTOXML_fleur.py
examples/submission/fleur_specific_tests/test_PTO_SOCXML_fleur.py
examples/submission/workflow_tests/run_all_workflows_tests.sh
examples/submission/workflow_tests/test_submit_band.py
examples/submission/workflow_tests/test_submit_corehole.py
examples/submission/workflow_tests/test_submit_dmi.py
examples/submission/workflow_tests/test_submit_dos.py
examples/submission/workflow_tests/test_submit_eos.py
examples/submission/workflow_tests/test_submit_initial_cls.py
examples/submission/workflow_tests/test_submit_mae.py
examples/submission/workflow_tests/test_submit_mae_conv.py
examples/submission/workflow_tests/test_submit_relax.py
examples/submission/workflow_tests/test_submit_scf.py
examples/submission/workflow_tests/test_submit_ssdisp.py
examples/submission/workflow_tests/test_submit_ssdisp_conv.py
examples/tutorial/workflows/tutorial_submit_dos.py
examples/tutorial/workflows/tutorial_submit_eos.py
examples/tutorial/workflows/tutorial_submit_scf.py