diff --git a/templates/openbabel/3.1.1/data.openbabel.arm.cpu.bisheng.hmpi.config b/templates/openbabel/3.1.1/data.openbabel.arm.cpu.bisheng.hmpi.config new file mode 100644 index 0000000000000000000000000000000000000000..6ab7007c36c720148b167cd71f8d1b4ff3df9157 --- /dev/null +++ b/templates/openbabel/3.1.1/data.openbabel.arm.cpu.bisheng.hmpi.config @@ -0,0 +1,64 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +OpenBabel/3.1.1 https://github.com/openbabel/openbabel/archive/refs/tags/openbabel-3-1-1.tar.gz +eigen/3.4.0 https://gitlab.com/libeigen/eigen/-/archive/3.4.0/eigen-3.4.0.tar.gz + +[DEPENDENCY] +set -e +set -x + +yum install zlib-devel git cmake make git vim tar time glibc-headers gcc-c++ python3-devel -y +./jarvis -install hpckit/2024.12.30 any +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +./jarvis -install boost/1.72.0/clang clang +module use software/moduledeps/bisheng4.1.0 +module load boost-clang/1.72.0 +export Boost_INCLUDE_PATH=${BOOST_CLANG_PATH}/include +tar -vzxf ${JARVIS_DOWNLOAD}/openbabel-3-1-1.tar.gz +tar xvf ${JARVIS_DOWNLOAD}/eigen-3.4.0.tar.gz +mv eigen-3.4.0 ${JARVIS_ROOT}/openbabel-openbabel-3-1-1/ + +[ENV] +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +module use software/moduledeps/bisheng4.1.0 +module load boost-clang/1.72.0 +export Boost_INCLUDE_PATH=${BOOST_CLANG_PATH}/include + +[APP] +app_name = OpenBabel +build_dir = ${JARVIS_ROOT}/openbabel-openbabel-3-1-1/ +binary_dir = ${JARVIS_ROOT}/openbabel-3.1.1-install/bin/ +case_dir = ${JARVIS_ROOT}/openbabel-openbabel-3-1-1/test/files + +[BUILD] +mkdir build +cd build +cmake .. -DEIGEN3_INCLUDE_DIR=${JARVIS_ROOT}/openbabel-openbabel-3-1-1/eigen-3.4.0 -DBoost_INCLUDE_DIR=${Boost_INCLUDE_PATH} -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/openbabel-3.1.1-install +make -j +make install +export LD_LIBRARY_PATH=${JARVIS_ROOT}/openbabel-3.1.1-install/lib64:$LD_LIBRARY_PATH + +[CLEAN] +make clean + +[RUN] +run = time -p +binary = obabel -i cif *.cif -o cif +nodes = 1 + +[PERF] +perf= +nsys= +ncu=--target-processes all