├── .github ├── experiment_workflows │ ├── example_workflow.yml │ ├── on_commit.yml │ ├── on_draft_release_creation.yml │ ├── on_tag_creation_or_push.yml │ └── run_script_on_commit.yml ├── scripts │ ├── summarize_pr_commits.py │ ├── utils.py │ ├── workflow_delete_release.py │ ├── workflow_generate_changlog_on_recent_tag.py │ └── workflow_update_release_body.py └── workflows │ ├── pull-request-summary.yml │ └── python-publish.yml ├── .gitignore ├── .pytest.ini ├── .readthedocs.yaml ├── .travis.yml ├── AUTHORS.rst ├── CHANGELOG.md ├── CITATION.rst ├── CODE_OF_CONDUCT.md ├── CONTRIBUTING.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── TODO.md ├── binder ├── apt.txt ├── environment.yml └── postBuild ├── docs ├── Makefile ├── make.bat └── source │ ├── _static │ ├── images │ │ ├── BiSb_monolayer Spin Rashba Effect.pdf │ │ ├── ElkvsVASP.pdf │ │ ├── ElkvsVASP.png │ │ ├── Gold Van Alphen Frequencies.pdf │ │ ├── Gold_Van Alphen.png │ │ ├── Graphene Dirac Point.pdf │ │ ├── Graphene_Dirac Point.png │ │ ├── NiTi2_fermi.png │ │ ├── PyProcar Repository Structure.pdf │ │ ├── SrVO3 Crystal Field Splitting.pdf │ │ ├── SrVO3_Crystal Field Splitting.png │ │ ├── band_structure_showcase.pdf │ │ ├── bands2d showcase.pdf │ │ ├── bands2d_showcase.png │ │ ├── bands_plain_dos_stack.png │ │ ├── bands_showcase.png │ │ ├── bandsdos-spin_polarized.pdf │ │ ├── bandsdos_parametric.png │ │ ├── bandsdos_plain.png │ │ ├── bisb_monolayer_Spin Rashba.PNG │ │ ├── continuousbands.png │ │ ├── dos_parameteric_line.png │ │ ├── dos_parametric.png │ │ ├── dos_plain_hor.png │ │ ├── dos_plain_ver.png │ │ ├── dos_showcase.pdf │ │ ├── dos_showcase.png │ │ ├── dos_stack.png │ │ ├── dos_stack_orbitals.png │ │ ├── dos_stack_species.png │ │ ├── fermi2d_showcase.pdf │ │ ├── fermi2d_showcase.png │ │ ├── fermi3d showcase.pdf │ │ ├── fermi3d_showcase.png │ │ ├── orbitals.png │ │ ├── pyprocar_structure_overview.pdf │ │ ├── pyprocar_structure_overview.png │ │ └── welcome.png │ ├── nbsphinx-gallery.css │ └── notebook.css │ ├── _templates │ └── autosummary │ │ ├── base.rst │ │ ├── class.rst │ │ └── module.rst │ ├── api │ ├── cfg │ │ ├── band_structure.rst │ │ ├── band_structure_2d.rst │ │ ├── dos.rst │ │ ├── fermi_surface_2d.rst │ │ ├── fermi_surface_3d.rst │ │ ├── index.rst │ │ └── unfold.rst │ ├── core │ │ ├── brillouin_zone.rst │ │ ├── dos.rst │ │ ├── ebs.rst │ │ ├── fermi2d.rst │ │ ├── fermi3d.rst │ │ ├── index.rst │ │ ├── isosurface.rst │ │ ├── kpath.rst │ │ ├── structure.rst │ │ └── surface.rst │ ├── index.rst │ ├── io │ │ ├── abinit.rst │ │ ├── bxsf.rst │ │ ├── index.rst │ │ ├── lobster.rst │ │ ├── qe.rst │ │ ├── siesta.rst │ │ └── vasp.rst │ ├── plotter │ │ ├── bandsplot.rst │ │ ├── dosplot.rst │ │ ├── index.rst │ │ └── procarplot.rst │ ├── pyposcar │ │ ├── index.rst │ │ ├── poscar.rst │ │ └── poscarutils.rst │ └── scripts │ │ ├── bandgap.rst │ │ ├── bandsdosplot.rst │ │ ├── bandsplot.rst │ │ ├── cat.rst │ │ ├── dosplot.rst │ │ ├── fermi2d.rst │ │ ├── fermihandler.rst │ │ ├── generate2dkmesh.rst │ │ ├── index.rst │ │ ├── kpath.rst │ │ └── repair.rst │ ├── conf.py │ ├── dftprep │ ├── abinit.rst │ ├── dftb+.rst │ ├── elk.rst │ ├── index.rst │ ├── lobster.rst │ ├── qe.rst │ ├── siesta.rst │ └── vasp.rst │ ├── errors.txt │ ├── generate_yml_docs.py │ ├── getting-started │ ├── authors.rst │ ├── index.rst │ ├── installation.rst │ └── why.rst │ ├── images │ ├── 1st_publication.png │ ├── 2nd_publication.png │ ├── ElkvsVASP.pdf │ ├── ElkvsVASP.png │ ├── auto-generated │ │ └── 2d_slice.png │ ├── bands_plain_dos_stack.png │ ├── bandsdos_parametric.png │ ├── bandsdos_plain.png │ ├── continuousbands.png │ ├── dos_overlay.png │ ├── dos_overlay_orbitals.png │ ├── dos_overlay_species.png │ ├── dos_parameteric_line.png │ ├── dos_parametric.png │ ├── dos_parametric_line.png │ ├── dos_plain_hor.png │ ├── dos_plain_ver.png │ ├── dos_stack.png │ ├── dos_stack_orbitals.png │ ├── dos_stack_species.png │ ├── examples.png │ ├── orbitals.png │ └── welcome.png │ ├── index.rst │ ├── media │ └── images │ │ └── PyProcar-logo.png │ ├── monokai_colors.py │ ├── sg_execution_times.rst │ └── user-guide │ ├── atomic_projections.rst │ ├── bands.rst │ ├── cat.rst │ ├── comparebands.rst │ ├── dos.rst │ ├── ebs.rst │ ├── fermi2d.rst │ ├── fermi3d.rst │ ├── filter.rst │ ├── index.rst │ ├── kpath.rst │ ├── repair.rst │ ├── structure.rst │ └── unfold.rst ├── env.yml ├── examples ├── 00-band_structure │ ├── 00-Getting Started.ipynb │ ├── 01-Dealing with Spin.ipynb │ ├── 02-Comparing Bands.ipynb │ ├── 03-Band Unfolding.ipynb │ ├── 04-Auto Bands.ipynb │ ├── 05-Inverse Participation Ration Projection.ipynb │ ├── 06-Plotting Atomic Levels.ipynb │ └── 07-Plotting 2D Band Structure.ipynb ├── 01-dos │ ├── 00-Getting Started.ipynb │ ├── 01-Dealing with Spin.ipynb │ └── 02-Comparing DOS.ipynb ├── 02-fermi2d │ ├── 00-Getting Started.ipynb │ ├── 01-Dealing with Spin.ipynb │ └── 02-Rashba Spin Splitting.ipynb ├── 04-fermi3d │ ├── 00-Getting Started.ipynb │ ├── 01-Dealing with Spin.ipynb │ └── 02-De Hass Van Alphen Frequencies.ipynb ├── README.rst └── index.rst ├── pyprocar ├── __init__.py ├── cfg │ ├── README.md │ ├── __init__.py │ ├── band_structure.py │ ├── band_structure_2d.py │ ├── band_structure_2d.yml │ ├── base.py │ ├── dos.py │ ├── dos.yml │ ├── fermi_surface_2d.py │ ├── fermi_surface_2d.yml │ ├── fermi_surface_3d.py │ ├── package.yml │ ├── unfold.py │ └── unfold.yml ├── core │ ├── __init__.py │ ├── bandstructure2D.py │ ├── brillouin_zone.py │ ├── dos.py │ ├── ebs.py │ ├── fermisurface.py │ ├── fermisurface3D.py │ ├── fermisurface3Dnew.py │ ├── isosurface.py │ ├── kpath.py │ ├── procarselect.py │ ├── procarsymmetry.py │ ├── procarunfold │ │ ├── __init__.py │ │ ├── _bak.procarparser.py │ │ ├── fatband.py │ │ ├── procar_unfolder.py │ │ └── unfolder.py │ ├── serializer.py │ ├── structure.py │ └── surface.py ├── io │ ├── __init__.py │ ├── abinit.py │ ├── bxsf.py │ ├── dftbplus.py │ ├── elk.py │ ├── frmsf.py │ ├── lobster.py │ ├── parser.py │ ├── procarparser.py │ ├── qe │ │ ├── __init__.py │ │ ├── core.py │ │ ├── projwfc.py │ │ ├── pw.py │ │ └── utils.py │ ├── siesta.py │ └── vasp.py ├── plotter │ ├── __init__.py │ ├── bs_2d_plot.py │ ├── dos_plot.py │ ├── ebs_plot.py │ ├── fermi3d_plot.py │ └── procarplot.py ├── pyposcar │ ├── __init__.py │ ├── autoSelect.py │ ├── chg_raw.py │ ├── clusters.py │ ├── db.py │ ├── dbCovalentBond.py │ ├── defects.py │ ├── generalUtils.py │ ├── globalConectivity.py │ ├── honeycomb.py │ ├── latticeUtils.py │ ├── outcarParser.py │ ├── plot3d.py │ ├── plotBands.py │ ├── plotbands.py │ ├── poscar.py │ ├── poscarUtils.py │ ├── rdf.py │ ├── relax-cell-2d.py │ └── test.py ├── scripts │ ├── __init__.py │ ├── scriptAutoBandsplot.py │ ├── scriptBandGap.py │ ├── scriptBandStructure2DHandler.py │ ├── scriptBandsDosplot.py │ ├── scriptBandsplot.py │ ├── scriptCat.py │ ├── scriptDosplot.py │ ├── scriptFermi2D.py │ ├── scriptFermiHandler.py │ ├── scriptFilter.py │ ├── scriptKmesh2D.py │ ├── scriptKpath.py │ ├── scriptRepair.py │ ├── scriptSpin_asymmetry.py │ ├── scriptUnfold.py │ └── scriptVector.py ├── utils │ ├── __init__.py │ ├── config.py │ ├── data_utils.py │ ├── default_settings.ini │ ├── defaults.py │ ├── download_examples.py │ ├── elements.py │ ├── info.py │ ├── log_utils.py │ ├── mathematics.py │ ├── np_utils.py │ ├── physics_constants.py │ ├── plot_utils.py │ ├── procarfilefilter.py │ ├── scriptFermi3D.py │ ├── sorting.py │ ├── splash.py │ ├── strings.py │ ├── unfolder.py │ ├── units.py │ └── utilsprocar.py └── version.py ├── pyproject.toml ├── requirements.txt ├── scripts ├── dftb+2procar.py ├── download.py ├── poscar.py ├── procar ├── procar.py └── tmp.py ├── setup.json ├── setup.py ├── tests ├── __init__.py ├── io │ ├── __init__.py │ ├── qe │ │ └── __init__.py │ ├── test_parsers.py │ └── vasp │ │ ├── __init__.py │ │ ├── test_kpoints.py │ │ ├── test_outcar.py │ │ └── test_vaspxml.py ├── pyposcar │ ├── ERRORS │ ├── POSCAR │ ├── POSCAR-7-9-B.vasp │ ├── POSCAR-7-9.vasp │ ├── POSCAR-C3Si.vasp │ ├── POSCAR-C4.vasp │ ├── POSCAR-C6.vasp │ ├── POSCAR-C6H.vasp │ ├── POSCAR-SiV.vasp │ ├── POSCAR-V2.vasp │ ├── POSCAR-nv.vasp │ ├── results │ │ ├── POSCAR-7-9-B.vasp_cluster-h1.vasp │ │ ├── POSCAR-7-9-B.vasp_cluster-h2.vasp │ │ ├── POSCAR-7-9-B.vasp_cluster-n1.vasp │ │ ├── POSCAR-7-9-B.vasp_cluster-n2.vasp │ │ ├── POSCAR-7-9-B.vasp_cluster-s1.vasp │ │ ├── POSCAR-7-9-B.vasp_cluster-s2.vasp │ │ ├── POSCAR-7-9-B.vasp_cluster.vasp │ │ ├── POSCAR-7-9-B.vasp_defect.vasp │ │ ├── POSCAR-7-9.vasp_cluster-h1.vasp │ │ ├── POSCAR-7-9.vasp_cluster-h2.vasp │ │ ├── POSCAR-7-9.vasp_cluster-n1.vasp │ │ ├── POSCAR-7-9.vasp_cluster-n2.vasp │ │ ├── POSCAR-7-9.vasp_cluster-s1.vasp │ │ ├── POSCAR-7-9.vasp_cluster-s2.vasp │ │ ├── POSCAR-7-9.vasp_cluster.vasp │ │ ├── POSCAR-7-9.vasp_defect.vasp │ │ ├── POSCAR-C3Si.vasp_cluster-h1.vasp │ │ ├── POSCAR-C3Si.vasp_cluster-h2.vasp │ │ ├── POSCAR-C3Si.vasp_cluster-n1.vasp │ │ ├── POSCAR-C3Si.vasp_cluster-n2.vasp │ │ ├── POSCAR-C3Si.vasp_cluster-s1.vasp │ │ ├── POSCAR-C3Si.vasp_cluster-s2.vasp │ │ ├── POSCAR-C3Si.vasp_cluster.vasp │ │ ├── POSCAR-C3Si.vasp_defect.vasp │ │ ├── POSCAR-C4.vasp_cluster-h1.vasp │ │ ├── POSCAR-C4.vasp_cluster-h2.vasp │ │ ├── POSCAR-C4.vasp_cluster-n1.vasp │ │ ├── POSCAR-C4.vasp_cluster-n2.vasp │ │ ├── POSCAR-C4.vasp_cluster-s1.vasp │ │ ├── POSCAR-C4.vasp_cluster-s2.vasp │ │ ├── POSCAR-C4.vasp_cluster.vasp │ │ ├── POSCAR-C4.vasp_defect.vasp │ │ ├── POSCAR-C6.vasp_cluster-h1.vasp │ │ ├── POSCAR-C6.vasp_cluster-h2.vasp │ │ ├── POSCAR-C6.vasp_cluster-n1.vasp │ │ ├── POSCAR-C6.vasp_cluster-n2.vasp │ │ ├── POSCAR-C6.vasp_cluster-s1.vasp │ │ ├── POSCAR-C6.vasp_cluster-s2.vasp │ │ ├── POSCAR-C6.vasp_cluster.vasp │ │ ├── POSCAR-C6.vasp_defect.vasp │ │ ├── POSCAR-C6H.vasp_cluster-h1.vasp │ │ ├── POSCAR-C6H.vasp_cluster-h2.vasp │ │ ├── POSCAR-C6H.vasp_cluster-n1.vasp │ │ ├── POSCAR-C6H.vasp_cluster-n2.vasp │ │ ├── POSCAR-C6H.vasp_cluster-s1.vasp │ │ ├── POSCAR-C6H.vasp_cluster-s2.vasp │ │ ├── POSCAR-C6H.vasp_cluster.vasp │ │ ├── POSCAR-C6H.vasp_defect.vasp │ │ ├── POSCAR-SiV.vasp_cluster-h1.vasp │ │ ├── POSCAR-SiV.vasp_cluster-h2.vasp │ │ ├── POSCAR-SiV.vasp_cluster-n1.vasp │ │ ├── POSCAR-SiV.vasp_cluster-n2.vasp │ │ ├── POSCAR-SiV.vasp_cluster-s1.vasp │ │ ├── POSCAR-SiV.vasp_cluster-s2.vasp │ │ ├── POSCAR-SiV.vasp_cluster.vasp │ │ ├── POSCAR-SiV.vasp_defect.vasp │ │ ├── POSCAR-V2.vasp_cluster-h1.vasp │ │ ├── POSCAR-V2.vasp_cluster-h2.vasp │ │ ├── POSCAR-V2.vasp_cluster-n1.vasp │ │ ├── POSCAR-V2.vasp_cluster-n2.vasp │ │ ├── POSCAR-V2.vasp_cluster-s1.vasp │ │ ├── POSCAR-V2.vasp_cluster-s2.vasp │ │ ├── POSCAR-V2.vasp_cluster.vasp │ │ ├── POSCAR-V2.vasp_defect.vasp │ │ ├── POSCAR-nv.vasp_cluster-h1.vasp │ │ ├── POSCAR-nv.vasp_cluster-h2.vasp │ │ ├── POSCAR-nv.vasp_cluster-n1.vasp │ │ ├── POSCAR-nv.vasp_cluster-n2.vasp │ │ ├── POSCAR-nv.vasp_cluster-s1.vasp │ │ ├── POSCAR-nv.vasp_cluster-s2.vasp │ │ ├── POSCAR-nv.vasp_cluster.vasp │ │ ├── POSCAR-nv.vasp_defect.vasp │ │ ├── POSCAR_cluster-h1.vasp │ │ ├── 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