Metadata-Version: 2.1
Name: CP2K-Parser
Version: 1.0.0
Summary: A package for converting CP2K input files into PLAMS-compatible dictionaries.
Home-page: https://github.com/nlesc-nano/CP2K-Parser/releases/tag/v1.0
Author: Bas van Beek
Author-email: b.f.van.beek@vu.nl
License: GNU General Public License v3 or later (GPLv3+)
Keywords: python-3,python-3-5,python-3-6,python-3-7,dictionary,parsing,cp2k
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
Requires-Dist: pytest ; extra == 'test'
Requires-Dist: pytest-cov ; extra == 'test'
Requires-Dist: pycodestyle ; extra == 'test'

.. 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 1.0.0
#################

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




