###Author YongQiu :[email protected]
###The part of the code that changes
##Source directory
GPU-accelerated-cDFT-main/src/CPU_Yu_Liu/
1.Error regarding conversion of const char* to char* 2.Error in second call of destructor 3.cal ck() function partial pointer memory unfreed error 4.The delete[] or free function does not point to NULL
Added Input conversion file from .cif：data_cdftinput.py
###Usage g++ -std=c++11 -g {file.cpp} -o my -lfftw3
###cite
Qiu Y, Chen L, Zhang X, Ping D,
Tian Y, Zhou Z. A universal machine learning framework to
automatically identify high-performance covalent organic
framework membranes for CH4/H2 separation. AIChE J. 2024;
e18575. doi:10.1002/aic.18575