A package for converting CP2K input files into PLAMS-compatible dictionaries.
Project description
CP2K-Parser 2.0.0
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
>>> 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'}}
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
CP2K-Parser-2.0.0.tar.gz
(12.0 kB
view hashes)
Built Distribution
Close
Hashes for CP2K_Parser-2.0.0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | ce04d9beabde387bd6c62aa1cdfab96e8dbbaaefc87b298fd916983c3c43ff6e |
|
MD5 | b2db8c49a90cb4eaee9f5066348564a3 |
|
BLAKE2b-256 | 99bb81a70781d1eaa1acfda1052bc3ba89bed8398e57dd465c5b4716f0e84838 |