.gitignore
.pre-commit-config.yaml
LICENSE
MANIFEST.in
README.md
pyproject.toml
.github/renovate.json
.github/workflows/publish-gh-pages.yml
.github/workflows/release.yml
.github/workflows/tests.yml
doc/Makefile
doc/changelog.md
doc/conf.py
doc/index.md
doc/install.md
doc/phelel-command.md
doc/reference.md
doc/velph-changes-0.15.md
doc/velph-command.md
doc/velph-example.md
doc/velph-init-template.md
doc/velph-init.md
doc/velph-subcommands.md
doc/velph-toml-cell.md
doc/velph-toml-scheduler.md
doc/velph-toml-vasp.md
doc/velph-toml.md
doc/workflow.md
example/PbTe/POSCAR-unitcell
example/PbTe/README.md
example/PbTe/phelel_disp_reference.yaml
example/PbTe/velph-tmpl.toml
src/phelel/__init__.py
src/phelel/_version.py
src/phelel/api_phelel.py
src/phelel/file_IO.py
src/phelel.egg-info/PKG-INFO
src/phelel.egg-info/SOURCES.txt
src/phelel.egg-info/dependency_links.txt
src/phelel.egg-info/entry_points.txt
src/phelel.egg-info/requires.txt
src/phelel.egg-info/scm_file_list.json
src/phelel.egg-info/scm_version.json
src/phelel.egg-info/top_level.txt
src/phelel/base/Dij_qij.py
src/phelel/base/local_potential.py
src/phelel/cui/create_supercells.py
src/phelel/cui/load.py
src/phelel/cui/phelel_argparse.py
src/phelel/cui/phelel_script.py
src/phelel/cui/settings.py
src/phelel/interface/phelel_yaml.py
src/phelel/interface/vasp/derivatives.py
src/phelel/interface/vasp/file_IO.py
src/phelel/interface/vasp/procar.py
src/phelel/interface/vasp/show_data.py
src/phelel/scripts/phelel.py
src/phelel/scripts/phelel_init.py
src/phelel/scripts/phelel_load.py
src/phelel/utils/data.py
src/phelel/utils/lattice_points.py
src/phelel/utils/spherical_harmonics.py
src/phelel/utils/spinor.py
src/phelel/velph/errors.py
src/phelel/velph/cli/plot_eigenvalues.py
src/phelel/velph/cli/supercells.py
src/phelel/velph/cli/utils.py
src/phelel/velph/cli/velph_cmd_root.py
src/phelel/velph/cli/convert/cmd_convert.py
src/phelel/velph/cli/el_bands/cmd_el_bands.py
src/phelel/velph/cli/el_bands/plot.py
src/phelel/velph/cli/el_dos/cmd_el_dos.py
src/phelel/velph/cli/el_dos/plot.py
src/phelel/velph/cli/generate/cmd_generate.py
src/phelel/velph/cli/init/build.py
src/phelel/velph/cli/init/cells.py
src/phelel/velph/cli/init/cmd_init.py
src/phelel/velph/cli/nac/cmd_nac.py
src/phelel/velph/cli/ph_bands/cmd_ph_bands.py
src/phelel/velph/cli/ph_bands/generate.py
src/phelel/velph/cli/ph_bands/plot.py
src/phelel/velph/cli/ph_selfenergy/cmd_ph_selfenergy.py
src/phelel/velph/cli/ph_selfenergy/dump_phono3py.py
src/phelel/velph/cli/ph_selfenergy/plot/cmd_plot.py
src/phelel/velph/cli/ph_selfenergy/plot/plot_selfenergy.py
src/phelel/velph/cli/phelel/cmd_phelel.py
src/phelel/velph/cli/phelel/differentiate.py
src/phelel/velph/cli/phelel/init.py
src/phelel/velph/cli/phelel/phonopy.py
src/phelel/velph/cli/phono3py/cmd_phono3py.py
src/phelel/velph/cli/phono3py/init.py
src/phelel/velph/cli/phonopy/cmd_phonopy.py
src/phelel/velph/cli/phonopy/init.py
src/phelel/velph/cli/relax/cmd_relax.py
src/phelel/velph/cli/relax/generate.py
src/phelel/velph/cli/scheduler/cmd_scheduler.py
src/phelel/velph/cli/selfenergy/cmd_selfenergy.py
src/phelel/velph/cli/selfenergy/generate.py
src/phelel/velph/cli/transport/cmd_transport.py
src/phelel/velph/cli/transport/plot/cmd_plot.py
src/phelel/velph/cli/transport/plot/plot_selfenergy.py
src/phelel/velph/cli/transport/plot/plot_transport.py
src/phelel/velph/config/__init__.py
src/phelel/velph/config/defaults.py
src/phelel/velph/config/input_sets.py
src/phelel/velph/config/io.py
src/phelel/velph/config/legacy.py
src/phelel/velph/config/merge.py
src/phelel/velph/config/old_forms.py
src/phelel/velph/config/resolve.py
src/phelel/velph/config/schema.py
src/phelel/velph/config/toml_writer.py
src/phelel/velph/jobs/__init__.py
src/phelel/velph/jobs/project.py
src/phelel/velph/jobs/project_directory.py
src/phelel/velph/jobs/vasp_job.py
src/phelel/velph/utils/__init__.py
src/phelel/velph/utils/band_path.py
src/phelel/velph/utils/fft_mesh.py
src/phelel/velph/utils/kpath.py
src/phelel/velph/utils/mesh.py
src/phelel/velph/utils/structure.py
src/phelel/velph/utils/vasp_input.py
src/phelel/velph/utils/vaspout.py
test/LOCAL-POTENTIAL_C111_disp001.bin.xz
test/LOCAL-POTENTIAL_C111_perfect.bin.xz
test/LOCAL-POTENTIAL_CdAs2_111_disp001.bin.xz
test/LOCAL-POTENTIAL_CdAs2_111_disp002.bin.xz
test/LOCAL-POTENTIAL_CdAs2_111_disp003.bin.xz
test/LOCAL-POTENTIAL_CdAs2_111_disp004.bin.xz
test/LOCAL-POTENTIAL_CdAs2_111_disp005.bin.xz
test/LOCAL-POTENTIAL_CdAs2_111_perfect.bin.xz
test/LOCAL-POTENTIAL_NaCl111_disp001.bin.xz
test/LOCAL-POTENTIAL_NaCl111_disp002.bin.xz
test/LOCAL-POTENTIAL_NaCl111_perfect.bin.xz
test/PAW-OVERLAP_C111_disp001.bin
test/PAW-OVERLAP_C111_perfect.bin
test/PAW-OVERLAP_CdAs2_111_disp001.bin
test/PAW-OVERLAP_CdAs2_111_disp002.bin
test/PAW-OVERLAP_CdAs2_111_disp003.bin
test/PAW-OVERLAP_CdAs2_111_disp004.bin
test/PAW-OVERLAP_CdAs2_111_disp005.bin
test/PAW-OVERLAP_CdAs2_111_perfect.bin
test/PAW-OVERLAP_NaCl111_disp001.bin
test/PAW-OVERLAP_NaCl111_disp002.bin
test/PAW-OVERLAP_NaCl111_perfect.bin
test/PAW-STRENGTH_C111_disp001.bin
test/PAW-STRENGTH_C111_perfect.bin
test/PAW-STRENGTH_CdAs2_111_disp001.bin
test/PAW-STRENGTH_CdAs2_111_disp002.bin
test/PAW-STRENGTH_CdAs2_111_disp003.bin
test/PAW-STRENGTH_CdAs2_111_disp004.bin
test/PAW-STRENGTH_CdAs2_111_disp005.bin
test/PAW-STRENGTH_CdAs2_111_perfect.bin
test/PAW-STRENGTH_NaCl111_disp001.bin
test/PAW-STRENGTH_NaCl111_disp002.bin
test/PAW-STRENGTH_NaCl111_perfect.bin
test/conftest.py
test/inwap_C111.yaml
test/inwap_CdAs2_111.yaml
test/inwap_NaCl111.yaml
test/phelel_disp_C111.yaml
test/phelel_disp_CdAs2.yaml
test/phelel_disp_NaCl111.yaml
test/phelel_params_C111.hdf5
test/phelel_params_CdAs2_111.hdf5
test/phelel_params_NaCl111.hdf5
test/test_api_phelel.py
test/test_file_IO.py
test/base/test_Dij_qji.py
test/base/test_local_potential.py
test/cui/phelel_disp_C111_nac.yaml
test/cui/test_create_supercells.py
test/cui/test_phelel_cui.py
test/cui/test_settings.py
test/interface/test_phelel_yaml.py
test/interface/vasp/POSCAR-unitcell_C111
test/interface/vasp/phelel_disp_C111.yaml
test/interface/vasp/test_derivatives.py
test/interface/vasp/vasprun_NaCl111_disp000.xml.xz
test/interface/vasp/vasprun_NaCl111_disp001.xml.xz
test/interface/vasp/vasprun_NaCl111_disp002.xml.xz
test/interface/vasp/C111-ncl_disp-000/LOCAL-POTENTIAL.bin.xz
test/interface/vasp/C111-ncl_disp-000/PAW-OVERLAP.bin
test/interface/vasp/C111-ncl_disp-000/PAW-Rnij.bin
test/interface/vasp/C111-ncl_disp-000/PAW-STRENGTH.bin
test/interface/vasp/C111-ncl_disp-000/inwap.yaml
test/interface/vasp/C111-ncl_disp-000/vasprun.xml.xz
test/interface/vasp/C111-ncl_disp-001/LOCAL-POTENTIAL.bin.xz
test/interface/vasp/C111-ncl_disp-001/PAW-OVERLAP.bin
test/interface/vasp/C111-ncl_disp-001/PAW-Rnij.bin
test/interface/vasp/C111-ncl_disp-001/PAW-STRENGTH.bin
test/interface/vasp/C111-ncl_disp-001/inwap.yaml
test/interface/vasp/C111-ncl_disp-001/vasprun.xml.xz
test/interface/vasp/C111_disp-000/LOCAL-POTENTIAL.bin.xz
test/interface/vasp/C111_disp-000/PAW-OVERLAP.bin
test/interface/vasp/C111_disp-000/PAW-Rnij.bin
test/interface/vasp/C111_disp-000/PAW-STRENGTH.bin
test/interface/vasp/C111_disp-000/inwap.yaml
test/interface/vasp/C111_disp-000/vasprun.xml.xz
test/interface/vasp/C111_disp-001/LOCAL-POTENTIAL.bin.xz
test/interface/vasp/C111_disp-001/PAW-OVERLAP.bin
test/interface/vasp/C111_disp-001/PAW-Rnij.bin
test/interface/vasp/C111_disp-001/PAW-STRENGTH.bin
test/interface/vasp/C111_disp-001/inwap.yaml
test/interface/vasp/C111_disp-001/vasprun.xml
test/interface/vasp/C222_disp-000/vaspout.h5.xz
test/interface/vasp/C222_disp-000/vasprun.xml.xz
test/interface/vasp/C222_disp-001/vaspout.h5.xz
test/interface/vasp/C222_disp-001/vasprun.xml.xz
test/utils/test_lattice_points.py
test/utils/test_spherical_harmonics.py
test/utils/test_spinor.py
test/velph/conftest.py
test/velph/test_fixtures.py
test/velph/cli/test_plot_eigenvalues.py
test/velph/cli/test_plot_missing_file.py
test/velph/cli/test_supercells.py
test/velph/cli/test_utils.py
test/velph/cli/test_velph_cmd_root.py
test/velph/cli/el_bands/test_el_bands_generate.py
test/velph/cli/el_bands/plot/test_plot.py
test/velph/cli/el_bands/plot/TiNiSn/bands/vaspout.h5
test/velph/cli/el_bands/plot/TiNiSn/dos/vaspout.h5
test/velph/cli/el_dos/test_el_dos_plot.py
test/velph/cli/generate/test_cmd_generate.py
test/velph/cli/init/POSCAR_NaCl
test/velph/cli/init/POSCAR_Ti
test/velph/cli/init/test_cmd_init.py
test/velph/cli/init/test_init_build.py
test/velph/cli/init/test_init_cells.py
test/velph/cli/nac/test_nac_generate.py
test/velph/cli/ph_bands/test_ph_bands_generate.py
test/velph/cli/ph_bands/test_ph_bands_plot.py
test/velph/cli/ph_selfenergy/test_dump_phono3py.py
test/velph/cli/phelel/test_phelel_phonopy.py
test/velph/cli/phelel/differentiate/phelel_disp_C111-222.yaml
test/velph/cli/phelel/differentiate/phelel_disp_C222.yaml
test/velph/cli/phelel/differentiate/test_differentiate.py
test/velph/cli/phelel/differentiate/C111/phelel_disp_C111.yaml
test/velph/cli/phelel/differentiate/C111/phelel/disp-000/LOCAL-POTENTIAL.bin.xz
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test/velph/cli/phelel/differentiate/C111/phelel/disp-000/PAW-Rnij.bin
test/velph/cli/phelel/differentiate/C111/phelel/disp-000/PAW-STRENGTH.bin
test/velph/cli/phelel/differentiate/C111/phelel/disp-000/inwap.yaml
test/velph/cli/phelel/differentiate/C111/phelel/disp-000/vasprun.xml.xz
test/velph/cli/phelel/differentiate/C111/phelel/disp-001/LOCAL-POTENTIAL.bin.xz
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test/velph/cli/phelel/differentiate/C111/phelel/disp-001/PAW-Rnij.bin
test/velph/cli/phelel/differentiate/C111/phelel/disp-001/PAW-STRENGTH.bin
test/velph/cli/phelel/differentiate/C111/phelel/disp-001/inwap.yaml
test/velph/cli/phelel/differentiate/C111/phelel/disp-001/vasprun.xml
test/velph/cli/phelel/init/test_phelel_init.py
test/velph/cli/phelel/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py
test/velph/cli/phelel/init/nac_Bi2Te3_ucell/nac/vasprun.xml
test/velph/cli/phelel/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py
test/velph/cli/phelel/init/nac_NaCl_pcell/nac/vasprun.xml
test/velph/cli/phelel/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py
test/velph/cli/phelel/init/nac_NaCl_ucell/nac/vasprun.xml
test/velph/cli/phono3py/init/test_phono3py_init.py
test/velph/cli/phonopy/init/test_phonopy_init.py
test/velph/cli/relax/test_relax_generate.py
test/velph/cli/scheduler/test_scheduler.py
test/velph/cli/selfenergy/test_selfenergy_generate.py
test/velph/cli/transport/test_transport_plot.py
test/velph/config/test_velph_config_input_sets.py
test/velph/config/test_velph_config_io.py
test/velph/config/test_velph_config_keys.py
test/velph/config/test_velph_config_legacy.py
test/velph/config/test_velph_config_merge.py
test/velph/config/test_velph_config_resolve.py
test/velph/data/velph_toml_v014/gesnte_merge_222.toml
test/velph/data/velph_toml_v014/gesnte_split_222.toml
test/velph/data/velph_toml_v014/nacl.toml
test/velph/data/velph_toml_v014/nacl_222.toml
test/velph/jobs/test_project.py
test/velph/jobs/test_project_directory.py
test/velph/jobs/test_velph_vasp_job.py
test/velph/utils/fftchk.dat.bz2
test/velph/utils/test_kpath.py
test/velph/utils/test_mesh.py
test/velph/utils/test_vasp.py
test/velph/utils/test_vaspout.py