diff --git a/templates/psi4/1.3.2/data.psi4.arm.cpu.kgcc.config b/templates/psi4/1.3.2/data.psi4.arm.cpu.kgcc.config new file mode 100644 index 0000000000000000000000000000000000000000..4e1499f08f25a9243a51df069b594d732124d3c0 --- /dev/null +++ b/templates/psi4/1.3.2/data.psi4.arm.cpu.kgcc.config @@ -0,0 +1,88 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz psi4-1.3.2.tar.gz + +[DEPENDENCY] +set -e +set -x +yum install -y python3 python3-devel python3-libs python3-pip +pip3 install QCElemental QCEngine deepdiff +sudo yum groupinstall "Development Tools" -y && sudo yum install glibc-devel -y +pip3 install numpy --upgrade --force-reinstall +sudo yum install -y make cmake +./jarvis -install kgcc/10.3.1 com +module use software/modulefiles +module purge +module load kgcc/10.3.1 +export CC=`which gcc` +export CXX=`which g++` +export FC=`which gfortran` +./jarvis -install openblas/0.3.18 gcc +module use ./software/moduledeps/kgcc10.3.1/ +module load openblas/0.3.18 +export MATH_ROOT=$OPENBLAS_PATH +./jarvis -install gau2grid/1.3.0 gcc +module use ./software/moduledeps/kgcc10.3.1/ +module load gau2grid/1.3.0 +./jarvis -install libint/1.2.0 gcc +module use ./software/moduledeps/kgcc10.3.1 +module load libint/1.2.0 +./jarvis -install libxc/4.3.0 gcc +module use ./software/moduledeps/kgcc10.3.1 +module load libxc/4.3.0 +sudo yum install python3-devel +./jarvis -install pybind11/2.6.2 gcc +module use ./software/moduledeps/kgcc10.3.1 +module load pybind11/2.6.2 + +tar -xzvf ${JARVIS_DOWNLOAD}/psi4-1.3.2.tar.gz +mkdir -p PSI4 +cd ./PSI4 +mkdir build install + +[ENV] +module use software/modulefiles +module purge +module load kgcc/10.3.1 +export CC=`which gcc` +export CXX=`which g++` +export FC=`which gfortran` +module use ./software/moduledeps/kgcc10.3.1/ +module load openblas/0.3.18 +export MATH_ROOT=$OPENBLAS_PATH +module use ./software/moduledeps/kgcc10.3.1/ +module load gau2grid/1.3.0 +module use ./software/moduledeps/kgcc10.3.1 +module load libint/1.2.0 +module use ./software/moduledeps/kgcc10.3.1 +module load libxc/4.3.0 +module use ./software/moduledeps/kgcc10.3.1 +module load pybind11/2.6.2 + +[APP] +app_name = psi4 +build_dir = ${JARVIS_ROOT}/psi4-1.3.2/ +binary_dir = ${JARVIS_ROOT}/PSI4/install/bin/ +case_dir = ${JARVIS_ROOT}/PSI4/install/share/psi4/samples/opt-multi-frozen-dimer-c2h/ + +[BUILD] +cmake -H. -B${JARVIS_ROOT}/PSI4/build -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/PSI4/install -Dpybind11_DIR=$PYBIND11_PATH/share/cmake/pybind11 -Dgau2grid_DIR=$GAU2GRID_PATH/share/cmake/gau2grid -DLibint_DIR=$LIBINT_PATH/share/cmake/Libint -DLibxc_DIR=$LIBXC_PATH/share/cmake/Libxc +cd ${JARVIS_ROOT}/PSI4/build +make -j$(nproc) +make install + + +[CLEAN] +make clean + +[RUN] +run = +binary = psi4 input.dat +nodes = 1 + +[PERF] +perf= +nsys= +ncu=--target-processes all