Metadata-Version: 2.1
Name: CP2K-Parser
Version: 1.0.1
Summary: A package for converting CP2K input files into PLAMS-compatible dictionaries.
Home-page: https://github.com/nlesc-nano/CP2K-Parser
Author: Bas van Beek
Author-email: b.f.van.beek@vu.nl
License: GNU General Public License v3 or later (GPLv3+)
Description: .. image:: https://travis-ci.org/nlesc-nano/CP2K-Parser.svg?branch=master
           :target: https://travis-ci.org/nlesc-nano/CP2K-Parser
        
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        CP2K-Parser 1.0.1
        #################
        
        A package for converting CP2K_ input files into PLAMS_ compatible dictionaries.
        
        Installation
        ************
        
        CP2K-Parser can be installed as following:
        
        *  PyPi: ``pip install CP2K-Parser --upgrade``
        
        Usage
        *****
        
        .. code:: python
        
            >>> import cp2kparser
        
            >>> filename = 'my_cp2k_input.inp'
            >>> print(open(filename).read())
            &FORCE_EVAL
                &DFT
                    BASIS_SET_FILE_NAME  /path/to/basis
                    &MGRID
                        CUTOFF  400
                        NGRIDS  4
                    &END
                    &POISSON
                    &END
                    &LOCALIZE T
                    &END
                    POTENTIAL_FILE_NAME  /path/to/potential
                    &QS
                        METHOD  GPW
                    &END
                    &SCF
                        EPS_SCF  1e-06
                        MAX_SCF  200
                    &END
                    &XC
                        &XC_FUNCTIONAL PBE
                        &END
                    &END
                &END
                &SUBSYS
                    &CELL
                        A  16.11886919 0.07814137 -0.697284243
                        B  -0.215317662 4.389405268 1.408951791
                        C  -0.216126961 1.732808365 9.748961085
                        PERIODIC  XYZ
                    &END
                    &KIND  C
                        BASIS_SET  DZVP-MOLOPT-SR-GTH-q4
                        POTENTIAL  GTH-PBE-q4
                    &END
                    &KIND  H
                        BASIS_SET  DZVP-MOLOPT-SR-GTH-q1
                        POTENTIAL  GTH-PBE-q1
                    &END
                    &TOPOLOGY
                        COORD_FILE_NAME  ./geometry.xyz
                        COORDINATE  XYZ
                    &END
                &END
            &END
        
            &GLOBAL
                PRINT_LEVEL  LOW
                PROJECT  example
                RUN_TYPE  ENERGY_FORCE
            &END
        
            >>> cp2k_dict = cp2kparser.read_input(filename)
            >>> print(cp2k_dict)
            {'force_eval':
                {'dft':
                    {'basis_set_file_name': '/path/to/basis',
                     'mgrid': {'cutoff': 400, 'ngrids': 4},
                     'poisson': {},
                     'localize T': {},
                     'potential_file_name': '/path/to/potential',
                     'qs': {'method': 'GPW'},
                     'scf': {'eps_scf': '1e-06', 'max_scf': 200},
                     'xc': {'xc_functional PBE': {}}},
                'subsys':
                    {'cell': {'a': '16.11886919 0.07814137 -0.697284243', 'b': '-0.215317662 4.389405268 1.408951791', 'c': '-0.216126961 1.732808365 9.748961085', 'periodic': 'XYZ'},
                     'kind C': {'basis_set': 'DZVP-MOLOPT-SR-GTH-q4', 'potential': 'GTH-PBE-q4'},
                     'kind H': {'basis_set': 'DZVP-MOLOPT-SR-GTH-q1', 'potential': 'GTH-PBE-q1'},
                     'topology': {'coord_file_name': './geometry.xyz', 'coordinate': 'XYZ'}}},
            'global': {'print_level': 'LOW', 'project': 'example', 'run_type': 'ENERGY_FORCE'}}
        
        .. _CP2K: https://www.cp2k.org/
        .. _PLAMS: https://www.scm.com/doc/plams/index.html
        
        
        
Keywords: python-3,python-3-5,python-3-6,python-3-7,dictionary,parsing,cp2k,plams
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Topic :: Software Development :: Libraries
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Requires-Python: >=3.5
Description-Content-Type: text/x-rst
Provides-Extra: test
