CP2K-Parser 1.0.0

安装

CP2K解析器可以安装如下：

• PyPi:pip install CP2K-Parser--upgrade

使用量

>>>importcp2kparser>>>filename='my_cp2k_input.inp'>>>print(open(filename).read())&FORCE_EVAL&DFTBASIS_SET_FILE_NAME/path/to/basis&MGRIDCUTOFF400NGRIDS4&END&POISSON&END&LOCALIZET&ENDPOTENTIAL_FILE_NAME/path/to/potential&QSMETHODGPW&END&SCFEPS_SCF1e-06MAX_SCF200&END&XC&XC_FUNCTIONALPBE&END&END&END&SUBSYS&CELLA16.118869190.07814137-0.697284243B-0.2153176624.3894052681.408951791C-0.2161269611.7328083659.748961085PERIODICXYZ&END&KINDCBASIS_SETDZVP-MOLOPT-SR-GTH-q4POTENTIALGTH-PBE-q4&END&KINDHBASIS_SETDZVP-MOLOPT-SR-GTH-q1POTENTIALGTH-PBE-q1&END&TOPOLOGYCOORD_FILE_NAME./geometry.xyzCOORDINATEXYZ&END&END&END&GLOBALPRINT_LEVELLOWPROJECTexampleRUN_TYPEENERGY_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'}}