├── .gitignore ├── LICENSE ├── MANIFEST.in ├── README.md ├── cp2k_tools ├── __init__.py ├── cli.py ├── generator │ ├── __init__.py │ ├── cli.py │ ├── input.py │ └── xyz.py ├── parser │ ├── __init__.py │ ├── input.py │ ├── input_cli.py │ ├── output.py │ ├── xyz.py │ └── xyz_cli.py └── tools.py ├── examples ├── C4H4S_dft-only.out ├── example_xyz_parser.py ├── output_parser_TEST.py ├── test_xyz_parser-simple_multiframe_file.xyz └── test_xyz_parser.py ├── scripts ├── cp2k_bs2csv.py └── cp2k_pdos.py ├── setup.py └── tests ├── __init__.py ├── input_parser_test.py ├── input_parser_test_Si.inp ├── xyz_cli_test.py ├── xyz_parser_test-cp2k-output.xyz ├── xyz_parser_test-simple_multiframe_file.xyz ├── xyz_parser_test-unicode.xyz └── xyz_parser_test.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dev-zero/cp2k-tools/HEAD/.gitignore -------------------------------------------------------------------------------- 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