├── .coveragerc ├── .flake8 ├── .github ├── dependabot.yml └── workflows │ ├── deploy.yml │ └── test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── CHANGELOG.md ├── LICENSE ├── README.md ├── cp2k_input_tools ├── __init__.py ├── basissets │ ├── __init__.py │ ├── cp2k.py │ └── crystal.py ├── cli │ ├── __init__.py │ ├── cp2kgen.py │ ├── cp2kget.py │ ├── datafile_lint.py │ ├── fromcp2k.py │ ├── lint.py │ ├── lsp.py │ ├── tocp2k.py │ └── utils.py ├── cp2k_input.xml ├── generator.py ├── keyword_helpers.py ├── lineiterator.py ├── ls.py ├── parser.py ├── parser_errors.py ├── pint_units.txt ├── preprocessor.py ├── pseudopotentials │ ├── __init__.py │ ├── cp2k.py │ └── ecp.py ├── templates │ └── aiida_cp2k_calc.py.j2 ├── tokenizer.py └── utils.py ├── docs ├── .gitignore ├── Makefile ├── cli.rst ├── conf.py ├── index.rst └── requirements.txt ├── mypy.ini ├── pyproject.toml └── tests ├── __init__.py ├── conftest.py ├── inputs ├── 29_Cu.pob-DZVP-rev2 ├── BASIS_MOLOPT.H ├── BASIS_MOLOPT.invalid_Rn ├── BASIS_MOLOPT.new_style_ae ├── BASIS_SET.Au.formatted ├── BASIS_SET.Au.unformatted ├── BASIS_SET.formatted ├── GTH_POTENTIALS.Cl ├── He_PBE.inp ├── NaCl-BS.simplified.inp ├── NaCl-BS.simplified.yaml ├── NaCl-BS.yaml ├── NaCl-incomplete.inp ├── NaCl.inp ├── POTENTIAL.formatted ├── default_var_val.inp ├── deltatest_C_0.98.inp ├── empty_lines.inp ├── error_nvar.inp ├── fractional_values.inp ├── inline_comment.inp ├── invalid_without_set_var.inp ├── keyword_parameter_clash_simplified.inp ├── line_continuation.inp ├── preprocesser_undefined_var.inp ├── repeated_keywords.inp ├── repeated_keywords_tuples.inp ├── test01.inp ├── test01.json ├── test01.yaml ├── test01_units.inp ├── test02.fragment.inp ├── test02.inp ├── test03.inp ├── test04.inp ├── test04_minimal.inp ├── unterminated_string.inp ├── unterminated_var.inp └── xc_section │ └── PBE.sec ├── test_basisset.py ├── test_cli.py ├── test_generator.py ├── test_lineiterator.py ├── test_lsp.py ├── test_parser.py ├── 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