I’ve been trying to compile chemshell 21.0.3 for the last couple of days. The compilation seems went through, unfortunatly the chemsh didnot work well.
The package is compiled with the following command in virtual enviroment with python 3.8.16, numpy 1.24.3, intel compiler, MKL library and cmake 3.26.4:
/setup --mpi --fc mpiifort --cc mpiicc -j 30 --dl_poly --fftw /opt/ohpc/pub/libs/gnu8/mpich/fftw/3.3.8/lib --fftw_include_dir /opt/ohpc/pub/libs/gnu8/mpich/fftw/3.3.8/include --cpc mpiicpc --pythonlib /usr/local/lib/python3.8/ --prepend-pythonpath /opt/ohpc/pub/apps/chemsh-py-21.0.3/chem-env/lib/python3.8/site-packages/ --pythondir /usr/local/include/python3.8/ --mkl /opt/intel/mkl/2021.3.0/lib/intel64/ --mpi_include_path /opt/intel/mkl/2021.3.0/include/ --mpi_lib_path /opt/intel/mkl/2021.3.0/lib/
Unfortunately, after compilation the command “chemsh test.py” didnot work with the following error messages:
In test.py, it is only for sanity check, with the following contents:
from numpy import *
from chemsh import *
Do you have any idea why this is happening? That would be really help.
Appreciate any suggestions.