CHANGELOG.md
CITATION.cff
CODE_OF_CONDUCT.md
CONTRIBUTING.md
LICENSE
MANIFEST.in
README.md
RELEASE_NOTES.txt
SCIENTIFIC_REFERENCES.md
THIRD_PARTY_SOFTWARE.md
install_editable.sh
install_vqkit.sh
setup.cfg
setup.py
docs/AIMD_TRAJECTORY.md
docs/ARCHITECTURE.md
docs/BADER_CHARGE.md
docs/CIF_QE_PSEUDOPOTENTIALS.md
docs/CPC_READINESS.md
docs/CUTOFF_CONVERGENCE.md
docs/DIRECTIONAL_ELASTICITY.md
docs/D_BAND_CENTER.md
docs/ELATE_VALIDATION.md
docs/KPOINTS_PREPROCESSING.md
docs/MECHANICAL_PROPERTIES.md
docs/PHONON_TRANSPORT_DESCRIPTORS.md
docs/QE_FREEZE_FIX_ATOMS.md
docs/REPRODUCIBILITY.md
docs/TUTORIALS.md
docs/WORKING_DIRECTORY.md
docs/WORK_FUNCTION.md
examples/README.md
examples/01_graphene_cross_code/README.md
examples/02_silicon_electronic_structure/README.md
examples/03_surface_adsorption/README.md
tests/test_aimd_full_suite.py
tests/test_aimd_xdatcar_positions.py
tests/test_bader.py
tests/test_band_gap_update.py
tests/test_band_metadata_prompt_import.py
tests/test_bands_plot.py
tests/test_battery_application_menu_cleanup.py
tests/test_battery_cathode.py
tests/test_catalysis.py
tests/test_charge_menu_cohp_removed.py
tests/test_cif_auto_kpoints.py
tests/test_cif_listing.py
tests/test_cli.py
tests/test_contributors.py
tests/test_convergence.py
tests/test_cpc_foundation.py
tests/test_d_band.py
tests/test_directional_elasticity.py
tests/test_directional_tensor_input.py
tests/test_elate_compatibility_reference.py
tests/test_energetics_adsorption_defects.py
tests/test_global_smart_keyword_ui.py
tests/test_hpc_installer.py
tests/test_kpath.py
tests/test_kpath_menu_cleanup.py
tests/test_kpath_qe_ibrav.py
tests/test_kpath_symmetry_tolerance.py
tests/test_kpoints_preprocessing.py
tests/test_main_menu_cleanup.py
tests/test_matplotlib_requirement.py
tests/test_mechanical.py
tests/test_mechanical_menu.py
tests/test_neb_current_directory_input.py
tests/test_neb_preprocess_qe_cif.py
tests/test_neb_workflow_split.py
tests/test_packaging_dependencies.py
tests/test_pdos.py
tests/test_phonon_properties.py
tests/test_phonopy_bridge.py
tests/test_plotting.py
tests/test_postprocess_export_menu_removed.py
tests/test_postprocess_phase1.py
tests/test_preflight.py
tests/test_preprocess_menu_classification.py
tests/test_pseudo_library.py
tests/test_qe_backend.py
tests/test_qe_band_block_parser.py
tests/test_qe_band_direct_dat_plot.py
tests/test_qe_band_fermi_symmetry.py
tests/test_qe_band_file_selection.py
tests/test_qe_cdd_cube_update.py
tests/test_qe_elf_update.py
tests/test_qe_freeze_alignment.py
tests/test_qe_freeze_sign_alignment.py
tests/test_qe_ibrav_freeze.py
tests/test_qe_mechanical_stress_parser.py
tests/test_qe_neb_cif_check.py
tests/test_qe_neb_preprocess.py
tests/test_qe_pdos.py
tests/test_smart_application_category_keywords.py
tests/test_smart_command.py
tests/test_smart_option_keywords.py
tests/test_smoke.py
tests/test_structural_geometry.py
tests/test_supercapacitor.py
tests/test_surface_energy.py
tests/test_symmetry_path.py
tests/test_transition_images.py
tests/test_vasp_setup.py
tests/test_vibrational_application_menu.py
tests/test_vibrations.py
tests/test_work_function.py
tests/test_workdir.py
vqkit/__init__.py
vqkit/__main__.py
vqkit/cli.py
vqkit/config.py
vqkit/menu.py
vqkit/plotting_requirements.py
vqkit/smart_command.py
vqkit/ui.py
vqkit.egg-info/PKG-INFO
vqkit.egg-info/SOURCES.txt
vqkit.egg-info/dependency_links.txt
vqkit.egg-info/entry_points.txt
vqkit.egg-info/requires.txt
vqkit.egg-info/top_level.txt
vqkit/core/__init__.py
vqkit/core/detect.py
vqkit/core/workdir.py
vqkit/postprocess/__init__.py
vqkit/postprocess/_future.py
vqkit/postprocess/aimd.py
vqkit/postprocess/applications.py
vqkit/postprocess/availability.py
vqkit/postprocess/bader.py
vqkit/postprocess/bands.py
vqkit/postprocess/battery.py
vqkit/postprocess/catalysis.py
vqkit/postprocess/d_band.py
vqkit/postprocess/dos.py
vqkit/postprocess/elastic_directional.py
vqkit/postprocess/electronic.py
vqkit/postprocess/energetics.py
vqkit/postprocess/mechanical.py
vqkit/postprocess/neb.py
vqkit/postprocess/pdos.py
vqkit/postprocess/phonon_properties.py
vqkit/postprocess/phonopy_bridge.py
vqkit/postprocess/plotting.py
vqkit/postprocess/structural_geometry.py
vqkit/postprocess/structure.py
vqkit/postprocess/summary.py
vqkit/postprocess/supercapacitor.py
vqkit/postprocess/vibrations.py
vqkit/postprocess/work_function.py
vqkit/preprocess/__init__.py
vqkit/preprocess/check_inputs.py
vqkit/preprocess/cif_export.py
vqkit/preprocess/cif_to_poscar.py
vqkit/preprocess/cif_to_scf.py
vqkit/preprocess/convergence.py
vqkit/preprocess/conversion_menu.py
vqkit/preprocess/create.py
vqkit/preprocess/delete_atoms.py
vqkit/preprocess/freeze_atoms.py
vqkit/preprocess/kpath.py
vqkit/preprocess/kpoints.py
vqkit/preprocess/neb.py
vqkit/preprocess/preflight.py
vqkit/preprocess/pseudo_library.py
vqkit/preprocess/qe_output_to_input.py
vqkit/preprocess/symmetry_path.py
vqkit/preprocess/templates.py
vqkit/preprocess/vasp_files.py
vqkit/preprocess/vasp_output_to_input.py
vqkit/preprocess/vasp_setup.py
vqkit/qe/__init__.py
vqkit/qe/bands.py
vqkit/qe/dos.py
vqkit/qe/input.py
vqkit/qe/output.py
vqkit/qe/pdos.py
vqkit/qe/pseudos.py
vqkit/qe/status.py
vqkit/vasp/__init__.py
vqkit/vasp/doscar.py
vqkit/vasp/eigenval.py
vqkit/vasp/outcar.py