PW-DFT development for NWChemEx
cmake -S Nwpw/ -B build
cd build
make
Alternatively you can build :
mkdir build
cd build
cmake ../Nwpw
make
Standard cmake build commands
cmake [<options>] <path-to-source>
$ mkdir build ; cd build
$ cmake ../src
cmake [<options>] -S <path-to-source> -B <path-to-build>
$ cmake -S src -B build
cmake [<options>] <path-to-existing-build>
$ cd build
$ cmake .
export MODULEPATH=$MODULEPATH:/soft/modulefiles:/soft/restricted/CNDA/modules
module load oneapi
module load mpi/aurora_mpich
module load cmake
cd PWDFT
cmake -H. -Bbuild_sycl -DNWPW_SYCL=On -DCMAKE_CXX_COMPILER=dpcpp ./Nwpw
make -j4
qsub -I -n 1 -t 60 -q arcticus
module unload impi
module load PrgEnv-intel
module load cmake
module load cudatoolkit
cmake -DNWPW_CUDA=ON ../Nwpw/
module load cgpu
salloc -C gpu -t 60 -c 10 -G 1 -q interactive -A <account>
salloc -C gpu -t 60 -c 10 -G 1 -q interactive -A mp119
To generate a library clean the build directory and then regenerate cmake with
cmake ../Nwpw -DMAKE_LIBRARY=true
[2:17 PM] Bagusetty, Abhishek add_library(pwdft SHARED nwpw.cpp)
[2:18 PM] Bagusetty, Abhishek CMakeLists.txt (right after this line add_executable(pwdft nwpw.cpp))