├── .cla └── version1 │ ├── CLA.md │ └── signatures.json ├── .github └── workflows │ ├── ci.yml │ └── cla.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── LICENSE.txt ├── MANIFEST.in ├── README.md ├── dev ├── projectors │ ├── .gitignore │ ├── example_extend_aiida_pseudo.py │ ├── example_extend_upf_file.py │ ├── examples │ │ ├── Co.dat │ │ └── Co.upf │ ├── external_projector │ │ ├── PseudoDojo_0.4_PBE_FR_standard_upf │ │ │ ├── Ag.dat │ │ │ ├── Al.dat │ │ │ ├── Ar.dat │ │ │ ├── As.dat │ │ │ ├── Au.dat │ │ │ ├── B.dat │ │ │ ├── Ba.dat │ │ │ ├── Be.dat │ │ │ ├── Bi.dat │ │ │ ├── Br.dat │ │ │ ├── C.dat │ │ │ ├── Ca.dat │ │ │ ├── Cd.dat │ │ │ ├── Cl.dat │ │ │ ├── Co.dat │ │ │ ├── Cr.dat │ │ │ ├── Cs.dat │ │ │ ├── Cu.dat │ │ │ ├── F.dat │ │ │ ├── Fe.dat │ │ │ ├── Ga.dat │ │ │ ├── Ge.dat │ │ │ ├── H.dat │ │ │ ├── He.dat │ │ │ ├── Hf.dat │ │ │ ├── Hg.dat │ │ │ ├── I.dat │ │ │ ├── In.dat │ │ │ ├── Ir.dat │ │ │ ├── K.dat │ │ │ ├── Kr.dat │ │ │ ├── Li.dat │ │ │ ├── Mg.dat │ │ │ ├── Mn.dat │ │ │ ├── Mo.dat │ │ │ ├── N.dat │ │ │ ├── Na.dat │ │ │ ├── Nb.dat │ │ │ ├── Ne.dat │ │ │ ├── Ni.dat │ │ │ ├── O.dat │ │ │ ├── Os.dat │ │ │ ├── P.dat │ │ │ ├── Pb.dat │ │ │ ├── Pd.dat │ │ │ ├── Po.dat │ │ │ ├── Pt.dat │ │ │ ├── Rb.dat │ │ │ ├── Re.dat │ │ │ ├── Rh.dat │ │ │ ├── Rn.dat │ │ │ ├── Ru.dat │ │ │ ├── S.dat │ │ │ ├── Sb.dat │ │ │ ├── Sc.dat │ │ │ ├── Se.dat │ │ │ ├── Si.dat │ │ │ ├── Sn.dat │ │ │ ├── Sr.dat │ │ │ ├── Ta.dat │ │ │ ├── Tc.dat │ │ │ ├── Te.dat │ │ │ ├── Ti.dat │ │ │ ├── Tl.dat │ │ │ ├── V.dat │ │ │ ├── W.dat │ │ │ ├── Xe.dat │ │ │ ├── Y.dat │ │ │ ├── Zn.dat │ │ │ ├── Zr.dat │ │ │ └── projectors.json │ │ └── SSSP_1.1_PBE_efficiency │ │ │ ├── Ag.dat │ │ │ ├── Al.dat │ │ │ ├── Ar.dat │ │ │ ├── As.dat │ │ │ ├── Au.dat │ │ │ ├── B.dat │ │ │ ├── Ba.dat │ │ │ ├── Be.dat │ │ │ ├── Bi.dat │ │ │ ├── Br.dat │ │ │ ├── C.dat │ │ │ ├── Ca.dat │ │ │ ├── Cd.dat │ │ │ ├── Cl.dat │ │ │ ├── Co.dat │ │ │ ├── Cr.dat │ │ │ ├── Cs.dat │ │ │ ├── Cu.dat │ │ │ ├── F.dat │ │ │ ├── Fe.dat │ │ │ ├── Ga.dat │ │ │ ├── Ge.dat │ │ │ ├── H.dat │ │ │ ├── He.dat │ │ │ ├── Hf.dat │ │ │ ├── Hg.dat │ │ │ ├── I.dat │ │ │ ├── In.dat │ │ │ ├── Ir.dat │ │ │ ├── K.dat │ │ │ ├── Kr.dat │ │ │ ├── Li.dat │ │ │ ├── Mg.dat │ │ │ ├── Mn.dat │ │ │ ├── Mo.dat │ │ │ ├── N.dat │ │ │ ├── Na.dat │ │ │ ├── Nb.dat │ │ │ ├── Ne.dat │ │ │ ├── Ni.dat │ │ │ ├── O.dat │ │ │ ├── Os.dat │ │ │ ├── P.dat │ │ │ ├── Pb.dat │ │ │ ├── Pd.dat │ │ │ ├── Po.dat │ │ │ ├── Pt.dat │ │ │ ├── Rb.dat │ │ │ ├── Re.dat │ │ │ ├── Rh.dat │ │ │ ├── Rn.dat │ │ │ ├── Ru.dat │ │ │ ├── S.dat │ │ │ ├── Sb.dat │ │ │ ├── Sc.dat │ │ │ ├── Se.dat │ │ │ ├── Si.dat │ │ │ ├── Sn.dat │ │ │ ├── Sr.dat │ │ │ ├── Ta.dat │ │ │ ├── Tc.dat │ │ │ ├── Te.dat │ │ │ ├── Ti.dat │ │ │ ├── Tl.dat │ │ │ ├── V.dat │ │ │ ├── W.dat │ │ │ ├── Xe.dat │ │ │ ├── Y.dat │ │ │ ├── Zn.dat │ │ │ ├── Zr.dat │ │ │ └── projectors.json │ ├── fit_hydrogenics.py │ ├── generate_required_list.py │ ├── projectors.py │ ├── required_orbitals.json │ └── upfdict.py └── semicore │ ├── pseudos.py │ └── test_pseudos.py ├── docs ├── .gitignore ├── Makefile ├── requirements_for_rtd.txt └── source │ ├── _static │ ├── aiida-custom.css │ ├── aiida-qe-custom.css │ └── logo.png │ ├── cli │ ├── group.rst │ ├── index.rst │ ├── list.rst │ ├── node.rst │ ├── plot.rst │ └── statistics.rst │ ├── conf.py │ ├── developer_guide │ ├── index.rst │ └── pseudos.rst │ ├── images │ ├── AiiDA_transparent_logo.png │ ├── MARVEL.png │ ├── MaX.png │ ├── hyphen.png │ ├── qe_logo.jpg │ ├── swissuniversities.png │ ├── transparent.png │ └── w90_logo.png │ ├── index.rst │ ├── module_guide │ ├── index.rst │ ├── utils.rst │ └── workflows.rst │ └── user_guide │ ├── get_started │ ├── index.rst │ └── scdm │ │ ├── include │ │ ├── dft_bands │ │ │ ├── Ar2_dft_bands.agr │ │ │ ├── AsGa_dft_bands.agr │ │ │ ├── BaS_dft_bands.agr │ │ │ ├── BeO4S_dft_bands.agr │ │ │ ├── Br2Ti_dft_bands.agr │ │ │ ├── BrNa_dft_bands.agr │ │ │ ├── C6Mg4_dft_bands.agr │ │ │ ├── CaO_dft_bands.agr │ │ │ ├── Cl2O2Ti2_dft_bands.agr │ │ │ ├── Cr2F4_dft_bands.agr │ │ │ ├── CsH_dft_bands.agr │ │ │ ├── CsH_wan_bands.agr │ │ │ ├── F4Ni2_dft_bands.agr │ │ │ ├── FNa_dft_bands.agr │ │ │ ├── O2Pb2_dft_bands.agr │ │ │ ├── O2Pd2_dft_bands.agr │ │ │ ├── O2Rb2_dft_bands.agr │ │ │ ├── O2Sr_dft_bands.agr │ │ │ └── PtS2_dft_bands.agr │ │ ├── images │ │ │ ├── CsH.dot.pdf │ │ │ ├── CsH.dot.png │ │ │ ├── CsH_diff_bands.png │ │ │ ├── CsH_diff_bands_fast.png │ │ │ ├── CsH_diff_bands_moderate.png │ │ │ ├── CsH_proj.png │ │ │ └── CsH_wan_band.png │ │ ├── snippets │ │ │ ├── launch_pwbands.py │ │ │ ├── launch_wannier.py │ │ │ ├── workchain_report.txt │ │ │ └── workchain_show.txt │ │ └── xsf │ │ │ ├── Ar2.xsf │ │ │ ├── BaS.xsf │ │ │ ├── BeO4S.xsf │ │ │ ├── Br2Ti.xsf │ │ │ ├── BrNa.xsf │ │ │ ├── C6Mg4.xsf │ │ │ ├── CaO.xsf │ │ │ ├── Cl2O2Ti2.xsf │ │ │ ├── Cr2F4.xsf │ │ │ ├── CsH.xsf │ │ │ ├── F4Ni2.xsf │ │ │ ├── FNa.xsf │ │ │ ├── GaAs.xsf │ │ │ ├── O2Pb2.xsf │ │ │ ├── O2Pd2.xsf │ │ │ ├── O2Rb2.xsf │ │ │ ├── O2Sr.xsf │ │ │ └── PtS2.xsf │ │ └── scdm.rst │ └── index.rst ├── examples ├── README.md ├── example_01.py ├── example_02.py ├── example_03.py ├── example_04.py ├── example_05.py ├── example_06.py ├── example_07.py ├── example_08.py ├── example_10.py ├── export_centers.py ├── input_files │ ├── GaAs.xsf │ ├── external_projectors │ │ ├── As.dat │ │ ├── Ga.dat │ │ └── projectors.json │ └── external_projectors_soc │ │ ├── As.dat │ │ ├── Ga.dat │ │ └── projectors.json └── run_projwfcbands.py ├── pyproject.toml ├── src └── aiida_wannier90_workflows │ ├── __init__.py │ ├── calculations │ └── split.py │ ├── cli │ ├── __init__.py │ ├── group.py │ ├── list.py │ ├── node.py │ ├── params.py │ ├── plot.py │ ├── root.py │ └── statistics.py │ ├── common │ ├── __init__.py │ └── types.py │ ├── data │ ├── __init__.py │ └── structure.py │ ├── parsers │ └── split.py │ ├── utils │ ├── __init__.py │ ├── bands │ │ ├── __init__.py │ │ ├── collinear.py │ │ └── distance.py │ ├── code.py │ ├── collinear.py │ ├── kpoints.py │ ├── parser │ │ ├── __init__.py │ │ ├── bands.py │ │ ├── center.py │ │ └── spread.py │ ├── pseudo │ │ ├── __init__.py │ │ ├── data │ │ │ ├── __init__.py │ │ │ ├── dojo_nc_fr.json │ │ │ └── semicore │ │ │ │ ├── PseudoDojo_0.4_LDA_SR_standard_upf.json │ │ │ │ ├── PseudoDojo_0.4_LDA_SR_stringent_upf.json │ │ │ │ ├── PseudoDojo_0.4_PBE_FR_standard_upf.json │ │ │ │ ├── PseudoDojo_0.4_PBE_SR_standard_upf.json │ │ │ │ ├── PseudoDojo_0.4_PBE_SR_stringent_upf.json │ │ │ │ ├── PseudoDojo_0.4_PBEsol_FR_standard_upf.json │ │ │ │ ├── PseudoDojo_0.5_PBE_SR_standard_upf.json │ │ │ │ ├── PseudoDojo_0.5_PBE_SR_stringent_upf.json │ │ │ │ ├── SSSP_1.1_PBE_efficiency.json │ │ │ │ ├── SSSP_1.1_PBEsol_efficiency.json │ │ │ │ ├── SSSP_1.3_PBE_efficiency.json │ │ │ │ ├── SSSP_1.3_PBEsol_efficiency.json │ │ │ │ ├── __init__.py │ │ │ │ └── pslibrary_paw_relpbe_1.0.0.json │ │ └── upf.py │ ├── scdm.py │ ├── str.py │ ├── structure.py │ └── workflows │ │ ├── __init__.py │ │ ├── bands.py │ │ ├── builder │ │ ├── generator │ │ │ ├── __init__.py │ │ │ └── post.py │ │ ├── projections.py │ │ ├── serializer.py │ │ ├── setter.py │ │ └── submit.py │ │ ├── group.py │ │ ├── plot │ │ ├── bands.py │ │ ├── checkerboard.py │ │ └── distance.py │ │ └── pw.py │ └── workflows │ ├── __init__.py │ ├── bands.py │ ├── base │ ├── __init__.py │ ├── open_grid.py │ ├── projwfc.py │ ├── pw2wannier90.py │ ├── qebaserestart.py │ └── wannier90.py │ ├── open_grid.py │ ├── optimize.py │ ├── projwfcbands.py │ ├── protocols │ ├── __init__.py │ ├── bands.yaml │ ├── base │ │ ├── __init__.py │ │ ├── open_grid.yaml │ │ ├── projwfc.yaml │ │ ├── pw2wannier90.yaml │ │ └── wannier90.yaml │ ├── open_grid.yaml │ ├── optimize.yaml │ ├── overrides │ │ ├── __init__.py │ │ ├── base │ │ │ └── __init__.py │ │ └── wannier90.yaml │ ├── projwfcbands.yaml │ ├── split.yaml │ └── wannier90.yaml │ ├── split.py │ └── wannier90.py └── tests ├── __init__.py ├── cli ├── __init__.py └── test_commands.py ├── conftest.py ├── fixtures ├── calcjob │ ├── open_grid │ │ └── out_of_memory │ │ │ ├── _scheduler-stderr.txt │ │ │ └── aiida.out │ ├── projwfc │ │ └── out_of_memory │ │ │ ├── _scheduler-stderr.txt │ │ │ └── aiida.out │ ├── pw2wannier90 │ │ └── out_of_memory │ │ │ ├── _scheduler-stderr.txt │ │ │ ├── aiida.nnkp │ │ │ └── aiida.out │ └── wannier90 │ │ ├── bvectors │ │ └── aiida.wout │ │ ├── not_enough_states │ │ └── aiida.wout │ │ ├── out_of_memory │ │ ├── _scheduler-stderr.txt │ │ └── aiida.wout │ │ └── plot_wf_cube │ │ └── aiida.wout ├── pseudos │ ├── PseudoDojo_0.4_PBE_FR_standard_upf.yaml │ ├── SSSP_1.1_PBE_efficiency.yaml │ └── prepare_yaml.py └── utils │ └── bands │ └── W │ ├── pw.json │ └── w90.json ├── utils ├── __init__.py ├── conftest.py ├── test_bands.py ├── test_kpoints.py └── workflows │ ├── test_builder.py │ └── test_builder │ ├── test_recursive_merge_builder_parameters0_.yml │ └── test_recursive_merge_builder_parameters1_.yml └── workflows ├── __init__.py ├── base ├── __init__.py ├── test_open_grid.py ├── test_projwfc.py ├── test_pw2wannier90.py └── test_wannier90.py ├── conftest.py ├── protocols ├── __init__.py ├── base │ ├── __init__.py │ ├── test_open_grid.py │ ├── test_open_grid │ │ ├── test_default.yml │ │ └── test_overrides.yml │ ├── test_projwfc.py │ ├── test_projwfc │ │ ├── test_default.yml │ │ └── test_overrides.yml │ ├── test_pw2wannier90.py │ ├── test_pw2wannier90 │ │ ├── test_default.yml │ │ └── test_overrides.yml │ ├── test_wannier90.py │ └── test_wannier90 │ │ ├── test_default.yml │ │ ├── test_disentanglement_type_WannierDisentanglementType_NONE_.yml │ │ ├── test_disentanglement_type_WannierDisentanglementType_SMV_.yml │ │ ├── test_electronic_type_ElectronicType_INSULATOR_.yml │ │ ├── test_electronic_type_ElectronicType_METAL_.yml │ │ ├── test_frozen_type_WannierFrozenType_ENERGY_AUTO_.yml │ │ ├── test_frozen_type_WannierFrozenType_ENERGY_FIXED_.yml │ │ ├── test_frozen_type_WannierFrozenType_FIXED_PLUS_PROJECTABILITY_.yml │ │ ├── test_frozen_type_WannierFrozenType_NONE_.yml │ │ ├── test_frozen_type_WannierFrozenType_PROJECTABILITY_.yml │ │ ├── test_metadata_overrides.yml │ │ ├── test_parameter_overrides.yml │ │ ├── test_projection_type_WannierProjectionType_ATOMIC_PROJECTORS_QE_.yml │ │ ├── test_projection_type_WannierProjectionType_SCDM_.yml │ │ ├── test_settings_overrides.yml │ │ └── test_spin_type_SpinType_NONE_.yml ├── test_bands.py ├── test_bands │ ├── test_atomic_projectors_qe_BaTiO3_.yml │ ├── test_atomic_projectors_qe_GaAs_.yml │ ├── test_atomic_projectors_qe_H2O_.yml │ ├── test_atomic_projectors_qe_Si_.yml │ ├── test_scdm_BaTiO3_.yml │ ├── test_scdm_GaAs_.yml │ ├── test_scdm_H2O_.yml │ ├── test_scdm_Si_.yml │ ├── test_spin_orbit_BaTiO3_.yml │ ├── test_spin_orbit_GaAs_.yml │ ├── test_spin_orbit_H2O_.yml │ └── test_spin_orbit_Si_.yml ├── test_open_grid.py ├── test_open_grid │ ├── test_atomic_projectors_qe_BaTiO3_.yml │ ├── test_atomic_projectors_qe_GaAs_.yml │ ├── test_atomic_projectors_qe_H2O_.yml │ ├── test_atomic_projectors_qe_Si_.yml │ ├── test_scdm_BaTiO3_.yml │ ├── test_scdm_GaAs_.yml │ ├── test_scdm_H2O_.yml │ └── test_scdm_Si_.yml ├── test_optimize.py ├── test_optimize │ ├── test_atomic_projectors_qe_BaTiO3_.yml │ ├── test_atomic_projectors_qe_GaAs_.yml │ ├── test_atomic_projectors_qe_H2O_.yml │ ├── test_atomic_projectors_qe_Si_.yml │ ├── test_spin_orbit_BaTiO3_.yml │ ├── test_spin_orbit_GaAs_.yml │ ├── test_spin_orbit_H2O_.yml │ └── test_spin_orbit_Si_.yml ├── test_protocols.py ├── test_protocols │ ├── test_overrides_overrides0_Wannier90BandsWorkChain_.yml │ ├── test_overrides_overrides0_Wannier90OpenGridWorkChain_.yml │ ├── test_overrides_overrides0_Wannier90OptimizeWorkChain_.yml │ ├── test_overrides_overrides0_Wannier90WorkChain_.yml │ ├── test_overrides_overrides1_Wannier90BandsWorkChain_.yml │ ├── test_overrides_overrides1_Wannier90OpenGridWorkChain_.yml │ ├── test_overrides_overrides1_Wannier90OptimizeWorkChain_.yml │ ├── test_overrides_overrides1_Wannier90WorkChain_.yml │ ├── test_overrides_overrides2_Wannier90BandsWorkChain_.yml │ ├── test_overrides_overrides2_Wannier90OpenGridWorkChain_.yml │ ├── test_overrides_overrides2_Wannier90WorkChain_.yml │ ├── test_overrides_overrides3_Wannier90BandsWorkChain_.yml │ ├── test_overrides_overrides3_Wannier90OpenGridWorkChain_.yml │ ├── test_overrides_overrides3_Wannier90OptimizeWorkChain_.yml │ ├── test_overrides_overrides3_Wannier90WorkChain_.yml │ ├── test_overrides_overrides4_Wannier90BandsWorkChain_.yml │ ├── test_overrides_overrides4_Wannier90OpenGridWorkChain_.yml │ ├── test_overrides_overrides4_Wannier90OptimizeWorkChain_.yml │ ├── test_overrides_overrides4_Wannier90WorkChain_.yml │ ├── test_overrides_overrides5_Wannier90BandsWorkChain_.yml │ ├── test_overrides_overrides5_Wannier90OpenGridWorkChain_.yml │ ├── test_overrides_overrides5_Wannier90OptimizeWorkChain_.yml │ └── test_overrides_overrides5_Wannier90WorkChain_.yml ├── test_wannier90.py └── test_wannier90 │ ├── test_atomic_projectors_qe_BaTiO3_.yml 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