├── .copier-answers.yml ├── .coveragerc ├── .github └── workflows │ └── .ci.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── CHANGELOG.md ├── LICENSE ├── README.md ├── docs ├── design │ ├── img │ │ ├── class_structure.png │ │ ├── output_conversion.png │ │ └── output_extraction.png │ ├── inputs_desired_usage.md │ ├── outputs.md │ ├── public_api.md │ ├── quicknotes.md │ ├── scope.md │ └── units.md ├── developer.md ├── getting_started.md └── index.md ├── mkdocs.yml ├── pyproject.toml ├── src └── qe_tools │ ├── __about__.py │ ├── __init__.py │ ├── _constants.py │ ├── converters │ ├── __init__.py │ ├── aiida.py │ ├── ase.py │ ├── base.py │ └── pymatgen.py │ ├── exceptions.py │ ├── extractors │ └── __init__.py │ ├── inputs │ ├── __init__.py │ ├── base.py │ ├── cp.py │ └── pw.py │ ├── outputs │ ├── __init__.py │ ├── base.py │ ├── dos.py │ ├── parsers │ │ ├── __init__.py │ │ ├── base.py │ │ ├── cp.py │ │ ├── dos.py │ │ ├── neb.py │ │ ├── pw.py │ │ └── schemas │ │ │ ├── __init__.py │ │ │ ├── qes-1.0.xsd │ │ │ ├── qes_211101.xsd │ │ │ ├── qes_220603.xsd │ │ │ ├── qes_230310.xsd │ │ │ └── qes_240411.xsd │ └── pw.py │ └── utils.py └── tests ├── README.md ├── conftest.py ├── data ├── alat_coords_with_ibrav_non0.in ├── cp.in ├── example_comment_in_namelist.in ├── example_ibrav0.in ├── example_ibrav0_alat.in ├── example_ibrav0_bohr.in ├── example_ibrav0_crystal.in ├── example_ibrav0_error_multiplekeys.in ├── example_ibrav0_ifpos.in ├── example_ibrav0_multiplespecies.in ├── example_ibrav0_nounits_cp.in ├── example_ibrav0_nounits_pw.in ├── example_ibrav0_uppercaseunits.in ├── example_mixture_windows_linux_newlines.in ├── extractor_ref │ ├── cp.json │ └── pw.json ├── lattice_ibrav0_cell_parameters.in ├── lattice_ibrav0_cell_parameters_a.in ├── lattice_ibrav0_cell_parameters_ang.in ├── lattice_ibrav0_cell_parameters_celldm.in ├── lattice_ibrav0_cell_parameters_int.in ├── lattice_ibrav1.in ├── lattice_ibrav10.in ├── lattice_ibrav11.in ├── lattice_ibrav12.in ├── lattice_ibrav13.in ├── lattice_ibrav14.in ├── lattice_ibrav1_kauto.in ├── lattice_ibrav2.in ├── lattice_ibrav3.in ├── lattice_ibrav4.in ├── lattice_ibrav5.in ├── lattice_ibrav6.in ├── lattice_ibrav7.in ├── lattice_ibrav8.in ├── lattice_ibrav9.in ├── lattice_ibrav91.in ├── lattice_ibrav_12.in ├── lattice_ibrav_13.in ├── lattice_ibrav_3.in ├── lattice_ibrav_5.in ├── no_newline_exponential_time.in ├── non_matching_species.in ├── pw.in └── ref │ ├── alat_coords_with_ibrav_non0.json │ ├── example_comment_in_namelist.json │ ├── example_ibrav0.json │ ├── example_ibrav0_alat.json │ ├── example_ibrav0_bohr.json │ ├── example_ibrav0_crystal.json │ ├── example_ibrav0_ifpos.json │ ├── example_ibrav0_multiplespecies.json │ ├── example_ibrav0_uppercaseunits.json │ ├── example_mixture_windows_linux_newlines.json │ ├── lattice_ibrav0_cell_parameters.json │ ├── lattice_ibrav0_cell_parameters_a.json │ ├── lattice_ibrav0_cell_parameters_ang.json │ ├── lattice_ibrav0_cell_parameters_celldm.json │ ├── lattice_ibrav0_cell_parameters_int.json │ ├── lattice_ibrav1.json │ ├── lattice_ibrav10.json │ ├── lattice_ibrav11.json │ ├── lattice_ibrav12.json │ ├── lattice_ibrav13.json │ ├── lattice_ibrav14.json │ ├── lattice_ibrav1_kauto.json │ ├── lattice_ibrav2.json │ ├── lattice_ibrav3.json │ ├── lattice_ibrav4.json │ ├── lattice_ibrav5.json │ ├── lattice_ibrav6.json │ ├── lattice_ibrav7.json │ ├── lattice_ibrav8.json │ ├── lattice_ibrav9.json │ ├── lattice_ibrav91.json │ ├── lattice_ibrav_12.json │ ├── lattice_ibrav_13-6.4.0.json │ ├── lattice_ibrav_13.json │ ├── lattice_ibrav_3.json │ ├── lattice_ibrav_5.json │ ├── no_newline_exponential_time.json │ └── non_matching_species.json ├── outputs ├── fixtures │ ├── __init__.py │ ├── dos │ │ ├── collinear │ │ │ ├── dos.out │ │ │ └── prefix.dos │ │ └── nospin │ │ │ ├── dos.out │ │ │ └── prefix.dos │ └── pw │ │ ├── collinear │ │ ├── data-file-schema.xml │ │ └── pw.out │ │ ├── default_xml_211101 │ │ ├── data-file-schema.xml │ │ └── pw.out │ │ ├── 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