├── .coveragerc ├── .docker ├── cp2k-code.yml ├── init │ └── add-codes.sh ├── s6-rc.d │ └── cp2k-code-setup │ │ ├── dependencies.d │ │ └── aiida-prepare │ │ ├── timeout-up │ │ ├── type │ │ └── up └── user │ └── cp2k-code-setup ├── .flake8 ├── .github └── workflows │ ├── ci.yml │ └── publish.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── Dockerfile ├── LICENSE.txt ├── README.md ├── aiida-cp2k_logo.svg ├── aiida_cp2k ├── __init__.py ├── calculations │ └── __init__.py ├── parsers │ └── __init__.py ├── utils │ ├── __init__.py │ ├── datatype_helpers.py │ ├── input_generator.py │ ├── parser.py │ └── workchains.py └── workchains │ ├── __init__.py │ └── base.py ├── conftest.py ├── docs ├── .gitignore ├── Makefile └── source │ ├── _static │ └── style.css │ ├── _templates │ └── layout.html │ ├── apidoc │ └── .gitignore │ ├── conf.py │ ├── examples.rst │ ├── features.rst │ ├── images │ └── AiiDA_transparent_logo.png │ ├── index.rst │ └── workflows.rst ├── examples ├── files │ ├── BASIS_MOLOPT │ ├── GTH_POTENTIALS │ ├── h2.xyz │ ├── h2o.xyz │ └── si.xyz ├── gaussian_datatypes │ ├── example_automatic.py │ ├── example_explicit.py │ └── gdt_data.py ├── single_calculations │ ├── example_bands.py │ ├── example_dft.py │ ├── example_dft_atomic_kinds.py │ ├── example_failure.py │ ├── example_geopt.py │ ├── example_geopt_advanced_parser.py │ ├── example_max_error.py │ ├── example_mm.py │ ├── example_mm_md.py │ ├── example_multiple_force_eval.py │ ├── example_no_struct.py │ ├── example_precision.py │ ├── example_restart.py │ ├── example_sirius.py │ └── example_structure_through_file.py └── workchains │ ├── example_base_energy_restart.py │ ├── example_base_failed_restart.py │ ├── example_base_geo_opt_ignore_converge_restart.py │ ├── example_base_geoopt_restart.py │ ├── example_base_md_restart.py │ └── fixme_example_base_md_reftraj_restart.py ├── miscellaneous └── logos │ ├── MARVEL.png │ ├── MaX.png │ └── swissuniversities.png ├── pyproject.toml └── test ├── outputs ├── BANDS_output_v5.1.out ├── BANDS_output_v8.1.out ├── BSSE_output_v5.1_.out ├── GEO_OPT_v2024.3.out ├── GEO_OPT_v9.1.out ├── OT_v9.1.out ├── PBC_output_none.restart ├── PBC_output_xyz.restart ├── PBC_output_xz.restart ├── cdft_dos_cp2k_6.0.out └── tddft_cp2k_6.0.out ├── test_datatype_helpers.py ├── test_gaussian_datatypes.py ├── test_input_generator.py ├── test_parser.py └── test_xyz.py /.coveragerc: -------------------------------------------------------------------------------- 1 | [run] 2 | parallel=True 3 | -------------------------------------------------------------------------------- /.docker/cp2k-code.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/aiidateam/aiida-cp2k/HEAD/.docker/cp2k-code.yml -------------------------------------------------------------------------------- /.docker/init/add-codes.sh: -------------------------------------------------------------------------------- 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