README

For Kazuumi, add the proper modules from the build script in the parent folder and set up the proper PATHs!

module purge
module load compiler/GCCcore/11.3.0
module load mpi/OpenMPI/4.1.4-GCC-11.3.0
module load numlib/OpenBLAS/0.3.20-GCC-11.3.0
module load lang/Python/3.10.4-GCCcore-11.3.0
module load devel/Boost/1.79.0-GCC-11.3.0
module load devel/CMake/3.24.3-GCCcore-11.3.0

nwchemexDIR=/mnt/lustre/koa/koastore/rsun_group/kazuumiTest1/nwchemexTEST1/nwchemex_gcc_gccNWC_automated_noprovisional_try1
venusDIR=/mnt/lustre/koa/koastore/rsun_group/kazuumiTest1/nwchemexTEST1/nwchemex_gcc_gccNWC_automated_noprovisional_try1/VENUSplugin1/venus_nwchemex_plugin/build

export PYTHONPATH="$PYTHONPATH:$nwchemexDIR/NWChemEx-modules"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:$nwchemexDIR/NWChemEx-install/lib64"
while read dir; do
  echo "Adding $dir to LD_LIBRARY_PATH..."
  export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:$dir"
done < <(ls -d $nwchemexDIR/NWChemEx-install/lib64/*/ | sed 's|/$||')

export PYTHONPATH="$PYTHONPATH:$venusDIR"



For Kazuumi (remove the .so files before RE-building in step 2!) :

# cmake -Bbuild -H. -DCMAKE_TOOLCHAIN_FILE=./default_toolchain.cmake -DCMAKE_INSTALL_PREFIX=./install
# cmake --build build --parallel 2
# cd build
# srun --overlap --mpi=pmix -n 1 ctest -VV

Rename the module .so file

# cd build
# cp libvenus_nwchemex_plugin.so venus_nwchemex_plugin.so

Testing:

# cd build
# srun --overlap --mpi=pmix -n 1 python test.py



Together:
# rm build/libvenus_nwchemex_plugin.so.0 build/libvenus_nwchemex_plugin.so build/venus_nwchemex_plugin.so; cmake --build build --parallel 2
# cd build; cp libvenus_nwchemex_plugin.so venus_nwchemex_plugin.so; cd ..; srun --overlap --mpi=pmix -n 1 python test.py