{ "info": { "author": "Bas van Beek", "author_email": "b.f.van.beek@vu.nl", "bugtrack_url": null, "classifiers": [ "Development Status :: 5 - Production/Stable", "Intended Audience :: Developers", "License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)", "Natural Language :: English", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3 :: Only", "Topic :: Software Development :: Libraries" ], "description": ".. image:: https://travis-ci.org/nlesc-nano/CP2K-Parser.svg?branch=master\n :target: https://travis-ci.org/nlesc-nano/CP2K-Parser\n\n|\n\n.. image:: https://img.shields.io/badge/python-3.5-blue.svg\n :target: https://www.python.org\n\n.. image:: https://img.shields.io/badge/python-3.6-blue.svg\n :target: https://www.python.org\n\n.. image:: https://img.shields.io/badge/python-3.7-blue.svg\n :target: https://www.python.org\n\nCP2K-Parser 1.0.1\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:: python\n\n >>> import cp2kparser\n\n >>> filename = 'my_cp2k_input.inp'\n >>> print(open(filename).read())\n &FORCE_EVAL\n &DFT\n BASIS_SET_FILE_NAME /path/to/basis\n &MGRID\n CUTOFF 400\n NGRIDS 4\n &END\n &POISSON\n &END\n &LOCALIZE T\n &END\n POTENTIAL_FILE_NAME /path/to/potential\n &QS\n METHOD GPW\n &END\n &SCF\n EPS_SCF 1e-06\n MAX_SCF 200\n &END\n &XC\n &XC_FUNCTIONAL PBE\n &END\n &END\n &END\n &SUBSYS\n &CELL\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 &END\n &KIND C\n BASIS_SET DZVP-MOLOPT-SR-GTH-q4\n POTENTIAL GTH-PBE-q4\n &END\n &KIND H\n BASIS_SET DZVP-MOLOPT-SR-GTH-q1\n POTENTIAL GTH-PBE-q1\n &END\n &TOPOLOGY\n COORD_FILE_NAME ./geometry.xyz\n COORDINATE XYZ\n &END\n &END\n &END\n\n &GLOBAL\n PRINT_LEVEL LOW\n PROJECT example\n RUN_TYPE ENERGY_FORCE\n &END\n\n >>> cp2k_dict = cp2kparser.read_input(filename)\n >>> 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', 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