CP2K-Parser 2.0.0

安装

CP2K-Parser可以按照以下步骤安装

• PyPi: pip install CP2K-Parser --upgrade

用法

>>> 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'}}