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image:: https://img.shields.io/badge/python-3.7-blue.svg\n   :target: https://docs.python.org/3.7/\n.. image:: https://img.shields.io/badge/python-3.8-blue.svg\n   :target: https://docs.python.org/3.8/\n.. image:: https://img.shields.io/badge/python-3.9-blue.svg\n   :target: https://docs.python.org/3.9/\n.. image:: https://img.shields.io/badge/python-3.10-blue.svg\n   :target: https://docs.python.org/3.10/\n\nCP2K-Parser\n###########\n\nA package for converting CP2K_ input files into PLAMS_ compatible dictionaries.\n\nInstallation\n************\n\nCP2K-Parser can be installed as following:\n\n*  PyPi: ``pip install CP2K-Parser --upgrade``\n\nUsage\n*****\n\n.. code-block:: python\n\n    \u003e\u003e\u003e import cp2kparser\n\n    \u003e\u003e\u003e filename = 'my_cp2k_input.inp'\n    \u003e\u003e\u003e print(open(filename).read())\n    \u0026FORCE_EVAL\n        \u0026DFT\n            BASIS_SET_FILE_NAME  /path/to/basis\n            \u0026MGRID\n                CUTOFF  400\n                NGRIDS  4\n            \u0026END\n            \u0026POISSON\n            \u0026END\n            \u0026LOCALIZE T\n            \u0026END\n            POTENTIAL_FILE_NAME  /path/to/potential\n            \u0026QS\n                METHOD  GPW\n            \u0026END\n            \u0026SCF\n                EPS_SCF  1e-06\n                MAX_SCF  200\n            \u0026END\n            \u0026XC\n                \u0026XC_FUNCTIONAL PBE\n                \u0026END\n            \u0026END\n        \u0026END\n        \u0026SUBSYS\n            \u0026CELL\n                A  16.11886919 0.07814137 -0.697284243\n                B  -0.215317662 4.389405268 1.408951791\n                C  -0.216126961 1.732808365 9.748961085\n                PERIODIC  XYZ\n            \u0026END\n            \u0026KIND  C\n                BASIS_SET  DZVP-MOLOPT-SR-GTH-q4\n                POTENTIAL  GTH-PBE-q4\n            \u0026END\n            \u0026KIND  H\n                BASIS_SET  DZVP-MOLOPT-SR-GTH-q1\n                POTENTIAL  GTH-PBE-q1\n            \u0026END\n            \u0026TOPOLOGY\n                COORD_FILE_NAME  ./geometry.xyz\n                COORDINATE  XYZ\n            \u0026END\n        \u0026END\n    \u0026END\n\n    \u0026GLOBAL\n        PRINT_LEVEL  LOW\n        PROJECT  example\n        RUN_TYPE  ENERGY_FORCE\n    \u0026END\n\n    \u003e\u003e\u003e cp2k_dict = cp2kparser.read_input(filename)\n    \u003e\u003e\u003e print(cp2k_dict)\n    {'force_eval':\n        {'dft':\n            {'basis_set_file_name': '/path/to/basis',\n             'mgrid': {'cutoff': 400, 'ngrids': 4},\n             'poisson': {},\n             'localize T': {},\n             'potential_file_name': '/path/to/potential',\n             'qs': {'method': 'GPW'},\n             'scf': {'eps_scf': '1e-06', 'max_scf': 200},\n             'xc': {'xc_functional PBE': {}}},\n        'subsys':\n            {'cell': {'a': '16.11886919 0.07814137 -0.697284243', 'b': '-0.215317662 4.389405268 1.408951791', 'c': '-0.216126961 1.732808365 9.748961085', 'periodic': 'XYZ'},\n             'kind C': {'basis_set': 'DZVP-MOLOPT-SR-GTH-q4', 'potential': 'GTH-PBE-q4'},\n             'kind H': {'basis_set': 'DZVP-MOLOPT-SR-GTH-q1', 'potential': 'GTH-PBE-q1'},\n             'topology': {'coord_file_name': './geometry.xyz', 'coordinate': 'XYZ'}}},\n    'global': {'print_level': 'LOW', 'project': 'example', 'run_type': 'ENERGY_FORCE'}}\n\n.. _CP2K: https://www.cp2k.org/\n.. _PLAMS: https://www.scm.com/doc/plams/index.html\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnlesc-nano%2Fcp2k-parser","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fnlesc-nano%2Fcp2k-parser","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnlesc-nano%2Fcp2k-parser/lists"}