https://github.com/nlesc-nano/cp2k-parser

A package for converting CP2K input files into PLAMS-compatible dictionaries.
https://github.com/nlesc-nano/cp2k-parser

cp2k dictionary parsing plams python-3 python-3-5 python-3-6 python-3-7

Last synced: 3 days ago
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A package for converting CP2K input files into PLAMS-compatible dictionaries.

• Host: GitHub
• URL: https://github.com/nlesc-nano/cp2k-parser
• Owner: nlesc-nano
• License: apache-2.0
• Created: 2019-07-02T13:47:19.000Z (about 5 years ago)
• Default Branch: master
• Last Pushed: 2024-02-01T23:15:21.000Z (8 months ago)
• Last Synced: 2024-09-24T19:25:22.882Z (3 days ago)
• Topics: cp2k, dictionary, parsing, plams, python-3, python-3-5, python-3-6, python-3-7
• Language: Python
• Homepage:
• Size: 70.3 KB
• Stars: 3
• Watchers: 2
• Forks: 1
• Open Issues: 3
• Metadata Files:
  • Readme: README.rst
  • Changelog: CHANGELOG.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Code of conduct: CODE_OF_CONDUCT.rst

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README

        
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CP2K-Parser

###########

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-block:: 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