diff --git a/package/gau2grid/1.3.0/install.sh b/package/gau2grid/1.3.0/install.sh new file mode 100755 index 0000000000000000000000000000000000000000..6b83b29723936600c870ca67c7497e404308499f --- /dev/null +++ b/package/gau2grid/1.3.0/install.sh @@ -0,0 +1,17 @@ +#!/bin/bash +set -x +set -e +. ${DOWNLOAD_TOOL} -u $JARVIS_PROXY/dgasmith/gau2grid/archive/v1.3.0.tar.gz +cd ${JARVIS_TMP} +rm gau2grid-1.3.0 -rf +tar -xvf ${JARVIS_DOWNLOAD}/v1.3.0.tar.gz +cd gau2grid-1.3.0 +mkdir build +cd build +yum install python python3-pip -y +#pip3 install numpy +wget https://files.pythonhosted.org/packages/bd/54/15a0ba87e6335d02475201c9767a6a424ee39ed438ebdb6438f34abc2c25/numpy-2.0.1-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl +pip3 install numpy-2.0.1-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl +cmake .. -DCMAKE_INSTALL_PREFIX=$1 -DPYTHON_EXECUTABLE=/usr/bin/python3 +make -j +make install diff --git a/package/libint/1.2.0/install.sh b/package/libint/1.2.0/install.sh new file mode 100755 index 0000000000000000000000000000000000000000..d4c4ac0aaf99097a4b454d3a5b79788982fde4bf --- /dev/null +++ b/package/libint/1.2.0/install.sh @@ -0,0 +1,13 @@ +#!/bin/bash +set -x +set -e +. ${DOWNLOAD_TOOL} -u $JARVIS_PROXY/evaleev/libint/archive/release-1-2-0.tar.gz +cd ${JARVIS_TMP} +rm libint-release-1-2-0 -rf +tar -xvf ${JARVIS_DOWNLOAD}/release-1-2-0.tar.gz +cd libint-release-1-2-0 +mkdir build +cd build +cmake .. -DCMAKE_INSTALL_PREFIX=$1 +make -j +make install diff --git a/package/libxc/4.3.0/install.sh b/package/libxc/4.3.0/install.sh new file mode 100755 index 0000000000000000000000000000000000000000..4076e9d1ed25f3fa7e8ec78bd4e5d20e28742485 --- /dev/null +++ b/package/libxc/4.3.0/install.sh @@ -0,0 +1,14 @@ +#!/bin/bash +set -x +set -e +#. ${DOWNLOAD_TOOL} -u http://forge.abinit.org/fallbacks/libxc-4.3.0.tar.gz +. ${DOWNLOAD_TOOL} -u https://gitlab.com/libxc/libxc/-/archive/4.3.0/libxc-4.3.0.tar.gz +cd ${JARVIS_TMP} +rm -rf libxc-4.3.0 +tar -xvf ${JARVIS_DOWNLOAD}/libxc-4.3.0.tar.gz +cd libxc-4.3.0 +cd build +cmake .. -DCMAKE_INSTALL_PREFIX=$1 +make -j +make install + diff --git a/package/openblas/0.3.14/install.sh b/package/openblas/0.3.14/install.sh new file mode 100755 index 0000000000000000000000000000000000000000..b2de366f59e488244be4cb84e8864c847c7ebfa7 --- /dev/null +++ b/package/openblas/0.3.14/install.sh @@ -0,0 +1,10 @@ +#!/bin/bash +set -x +set -e +. ${DOWNLOAD_TOOL} -u $JARVIS_PROXY/xianyi/OpenBLAS/archive/refs/tags/v0.3.14.tar.gz -f OpenBLAS-0.3.14.tar.gz +cd ${JARVIS_TMP} +rm -rf OpenBLAS-0.3.14 +tar -xzvf ${JARVIS_DOWNLOAD}/OpenBLAS-0.3.14.tar.gz +cd OpenBLAS-0.3.14 +make -j +make PREFIX=$1 install diff --git a/package/pybind11/2.6.2/install.sh b/package/pybind11/2.6.2/install.sh new file mode 100755 index 0000000000000000000000000000000000000000..3e6230f95966d7ce7dad04f44ccb1bc1ae2a7104 --- /dev/null +++ b/package/pybind11/2.6.2/install.sh @@ -0,0 +1,15 @@ +#!/bin/bash +set -x +set -e +. ${DOWNLOAD_TOOL} -u https://github.com/pybind/pybind11/archive/v2.6.2.tar.gz +cd ${JARVIS_TMP} +rm -rf pybind11-2.6.2 +tar -xvf ${JARVIS_DOWNLOAD}/v2.6.2.tar.gz +cd pybind11-2.6.2 +mkdir build +cd build +yum install python3-devel -y +cmake .. -DCMAKE_INSTALL_PREFIX=$1 +make -j +make install + diff --git a/package/python3/3.6.8/install.sh b/package/python3/3.6.8/install.sh new file mode 100755 index 0000000000000000000000000000000000000000..17e35e528d925901af1a34189d683376b3dd89b2 --- /dev/null +++ b/package/python3/3.6.8/install.sh @@ -0,0 +1,11 @@ +#!/bin/bash +set -x +set -e +. ${DOWNLOAD_TOOL} -u https://repo.huaweicloud.com/python/3.6.8/Python-3.6.8.tgz +cd ${JARVIS_TMP} +. $CHECK_ROOT && yum -y install zlib-devel bzip2-devel openssl-devel ncurses-devel sqlite-devel readline-devel tk-devel gcc make libffi-devel +tar -zxvf ${JARVIS_DOWNLOAD}/Python-3.6.8.tgz +cd Python-3.6.8 +./configure --prefix=$1 --with-ensurepip=yes CFLAGS="-O3 -Wno-implicit-function-declaration" +make +make install diff --git a/package/python3/3.9.9/install.sh b/package/python3/3.9.9/install.sh new file mode 100755 index 0000000000000000000000000000000000000000..812dde2f81927655f48688d8efdfb28a0a088502 --- /dev/null +++ b/package/python3/3.9.9/install.sh @@ -0,0 +1,11 @@ +#!/bin/bash +set -x +set -e +. ${DOWNLOAD_TOOL} -u https://repo.huaweicloud.com/python/3.9.9/Python-3.9.9.tgz +cd ${JARVIS_TMP} +. $CHECK_ROOT && yum -y install zlib-devel bzip2-devel openssl-devel ncurses-devel sqlite-devel readline-devel tk-devel gcc make libffi-devel +tar -zxvf ${JARVIS_DOWNLOAD}/Python-3.9.9.tgz +cd Python-3.9.9 +./configure --prefix=$1 --with-ensurepip=yes CFLAGS="-O3 -Wno-implicit-function-declaration" +make +make install diff --git a/templates/nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config b/templates/nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..46963a98378916333779504d258b522b91386950 --- /dev/null +++ b/templates/nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config @@ -0,0 +1,113 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +nemo/3.6 http://forge.ipsl.jussieu.fr/nemo/changeset/15814/NEMO/releases/release-3.6?old_path=%2F\&format=zip NEMO_releases_release-3.6-15813.zip + +[DEPENDENCY] +yum install -y svn python3 +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +export CC=mpicc CXX=mpicxx FC=mpifort +sed -i '10c ./configure --prefix=$1 --enable-fortran --enable-static=yes --enable-parallel --enable-shared CFLAGS="-O3 -fPIC -Wno-incompatible-pointer-types-discards-qualifiers -Wno-non-literal-null-conversion -Wno-int-conversion -Wno-implicit-int -Wno-implicit-function-declaration -Wno-incompatible-function-pointer-types" FCFLAGS="-O3 -fPIC" LDFLAGS="-Wl,--build-id"' package/hdf5/1.10.1/clang/install.sh +./jarvis -install package/hdf5/1.10.1/clang/ bisheng+mpi +export CC=clang CXX=clang++ FC=flang F77=flang +./jarvis -install package/blitz/1.0.1 bisheng +module load blitz/1.0.1 +export CC=mpicc CXX=mpicxx FC=mpifort +./jarvis -install package/pnetcdf/1.12.1 bisheng+mpi +module load hdf5-clang/1.10.1 +module load pnetcdf/1.12.1 +./jarvis -install package/netcdf/4.7.4/clang bisheng+mpi +module load netcdf-clang/4.7.4 +sed -i '5c cp -r /mnt/xios-1.0/* $1' package/xios/1.0/install.sh +./jarvis -install package/xios/1.0 bisheng+mpi + + + + +[ENV] +#export JARVIS_ROOT=/hpcrunner +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module load pnetcdf/1.12.1 hdf5-clang/1.10.1 netcdf-clang/4.7.4 blitz/1.0.1 xios/1.0 +export CC=mpicc CXX=mpicxx FC=mpifort +export PATH=$JARVIS_ROOT/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/BLD/bin:$JARVIS_ROOT/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00:$PATH + +[APP] +app_name = nemo +build_dir = $JARVIS_ROOT +binary_dir = $JARVIS_ROOT/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00 +case_dir = + +[BUILD] +set -x +cd $JARVIS_ROOT +rm -rf NEMO +unzip ${JARVIS_DOWNLOAD}/NEMO_releases_release-3.6-15813.zip +cd NEMO/releases/release-3.6/NEMOGCM +export NETCDF=`nc-config --prefix` +export HDF5=`which h5diff` +export HDF5=${HDF5%/*/*} +export XIOS=$XIOS_PATH + +echo "export NETCDF_DIR=${NETCDF}" >> nemo-env.sh +echo "export HDF_DIR=${HDF5}" >> nemo-env.sh +echo "export XIOS_DIR=${XIOS}" >> nemo-env.sh +source nemo-env.sh + +cat << \EOF > ARCH/arch-aarch64_gnu.fcm +#generic gfortran compiler options for linux +#NCDF_INC netcdf include file +#NCDF_LIB netcdf library +#FC Fortran compiler command +#FCFLAGS Fortran compiler flags +#FFLAGS Fortran 77 compiler flags +#LD linker +#LDFLAGS linker flags, e.g. -L if you have libraries in a +#FPPFLAGS pre-processing flags +#AR assembler +#ARFLAGS assembler flags +#MK make +#USER_INC additional include files for the compiler, e.g. -I +#USER_LIB additional libraries to pass to the linker, e.g. -l +#CC C compiler used to compile conv for AGRIF +#CFLAGS compiler flags used with CC +# +#Note that: +# - unix variables "$..." are accpeted and will be evaluated before calling fcm. +# - fcm variables are starting with a % (and not a $) +%NCDF_HOME $NETCDF_DIR +%HDF5_HOME $HDF_DIR +%XIOS_HOME $XIOS_DIR +%NCDF_INC -I%NCDF_HOME/include -I%HDF5_HOME/include +%NCDF_LIB -L%HDF5_HOME/lib -L/%NCDF_HOME/lib -lnetcdf -lnetcdff +%XIOS_INC -I%XIOS_HOME/inc +%XIOS_LIB -L%XIOS_HOME/lib -lxios +%CPP cpp +%FC mpifort +%FCFLAGS -cpp -r8 -O3 -mcpu=native +%FFLAGS %FCFLAGS +%LD mpif90 +%LDFLAGS -lstdc++ +%FPPFLAGS -P -C -traditional +%AR ar +%ARFLAGS rs +%MK gmake +%USER_INC %XIOS_INC %NCDF_INC +%USER_LIB %XIOS_LIB %NCDF_LIB +%CC clang +%CFLAGS -O0 -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true +EOF + +chmod 777 ./ -R +cd ./CONFIG/ +./makenemo -m aarch64_gnu -j 32 -r AMM12 -n 'MY_AMM12' add_key "key_nosignedzero" + +[CLEAN] +./clean_build + +[RUN] +run = +binary = +nodes = 1 diff --git a/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..b9ce1b1c21a429a6a92347018ca4d279fd9153e8 --- /dev/null +++ b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config @@ -0,0 +1,113 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +nemo/3.6 http://forge.ipsl.jussieu.fr/nemo/changeset/15814/NEMO/releases/release-3.6?old_path=%2F\&format=zip NEMO_releases_release-3.6-15813.zip + +[DEPENDENCY] +yum install -y svn python3 +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0 +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +export CC=mpicc CXX=mpicxx FC=mpifort +sed -i '10c ./configure --prefix=$1 --enable-fortran --enable-static=yes --enable-parallel --enable-shared CFLAGS="-O3 -fPIC -Wno-incompatible-pointer-types-discards-qualifiers -Wno-non-literal-null-conversion -Wno-int-conversion -Wno-implicit-int -Wno-implicit-function-declaration -Wno-incompatible-function-pointer-types" FCFLAGS="-O3 -fPIC" LDFLAGS="-Wl,--build-id"' package/hdf5/1.10.1/clang/install.sh +./jarvis -install package/hdf5/1.10.1/clang/ bisheng+mpi +export CC=clang CXX=clang++ FC=flang F77=flang +./jarvis -install package/blitz/1.0.1 bisheng +module load blitz/1.0.1 +export CC=mpicc CXX=mpicxx FC=mpifort +./jarvis -install package/pnetcdf/1.12.1 bisheng+mpi +module load hdf5-clang/1.10.1 +module load pnetcdf/1.12.1 +./jarvis -install package/netcdf/4.7.4/clang bisheng+mpi +module load netcdf-clang/4.7.4 +sed -i '5c cp -r /mnt/xios-1.0/* $1' package/xios/1.0/install.sh +./jarvis -install package/xios/1.0 bisheng+mpi + + + + +[ENV] +#export JARVIS_ROOT=/hpcrunner +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0 +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module load pnetcdf/1.12.1 hdf5-clang/1.10.1 netcdf-clang/4.7.4 blitz/1.0.1 xios/1.0 +export CC=mpicc CXX=mpicxx FC=mpifort +export PATH=${JARVIS_ROOT}/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/BLD/bin:${JARVIS_ROOT}/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00:$PATH + +[APP] +app_name = nemo +build_dir = $JARVIS_ROOT +binary_dir = $JARVIS_ROOT/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00 +case_dir = + +[BUILD] +set -x +cd $JARVIS_ROOT +rm -rf NEMO +unzip ${JARVIS_DOWNLOAD}/NEMO_releases_release-3.6-15813.zip +cd NEMO/releases/release-3.6/NEMOGCM +export NETCDF=`nc-config --prefix` +export HDF5=`which h5diff` +export HDF5=${HDF5%/*/*} +export XIOS=$XIOS_PATH + +echo "export NETCDF_DIR=${NETCDF}" >> nemo-env.sh +echo "export HDF_DIR=${HDF5}" >> nemo-env.sh +echo "export XIOS_DIR=${XIOS}" >> nemo-env.sh +source nemo-env.sh + +cat << \EOF > ARCH/arch-aarch64_gnu.fcm +#generic gfortran compiler options for linux +#NCDF_INC netcdf include file +#NCDF_LIB netcdf library +#FC Fortran compiler command +#FCFLAGS Fortran compiler flags +#FFLAGS Fortran 77 compiler flags +#LD linker +#LDFLAGS linker flags, e.g. -L if you have libraries in a +#FPPFLAGS pre-processing flags +#AR assembler +#ARFLAGS assembler flags +#MK make +#USER_INC additional include files for the compiler, e.g. -I +#USER_LIB additional libraries to pass to the linker, e.g. -l +#CC C compiler used to compile conv for AGRIF +#CFLAGS compiler flags used with CC +# +#Note that: +# - unix variables "$..." are accpeted and will be evaluated before calling fcm. +# - fcm variables are starting with a % (and not a $) +%NCDF_HOME $NETCDF_DIR +%HDF5_HOME $HDF_DIR +%XIOS_HOME $XIOS_DIR +%NCDF_INC -I%NCDF_HOME/include -I%HDF5_HOME/include +%NCDF_LIB -L%HDF5_HOME/lib -L/%NCDF_HOME/lib -lnetcdf -lnetcdff +%XIOS_INC -I%XIOS_HOME/inc +%XIOS_LIB -L%XIOS_HOME/lib -lxios +%CPP cpp +%FC mpifort +%FCFLAGS -cpp -r8 -O3 -mcpu=native +%FFLAGS %FCFLAGS +%LD mpif90 +%LDFLAGS -lstdc++ +%FPPFLAGS -P -C -traditional +%AR ar +%ARFLAGS rs +%MK gmake +%USER_INC %XIOS_INC %NCDF_INC +%USER_LIB %XIOS_LIB %NCDF_LIB +%CC clang +%CFLAGS -O0 +EOF + +chmod 777 ./ -R +cd ./CONFIG/ +./makenemo -m aarch64_gnu -j 32 -r AMM12 -n 'MY_AMM12' add_key "key_nosignedzero" + +[CLEAN] +./clean_build + +[RUN] +run = +binary = +nodes = 1 diff --git a/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config b/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..23c276eb9b8714ddd5dca9d9d86e17abdbfc4da6 --- /dev/null +++ b/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config @@ -0,0 +1,68 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz + +[DEPENDENCY] +yum install cmake -y +export CC=clang FC=flang CXX=clang++ +export CFLAGS="-Wno-implicit-function-declaration" +sed -i '9c ./configure --prefix=\$1 --with-ensurepip=yes CFLAGS="-O3 -Wno-implicit-function-declaration"' package/python3/3.7.10/install.sh +./jarvis -install package/python3/3.7.10 bisheng +module use $JARVIS_ROOT/software/moduledeps +module add bisheng4.0.0/python3/3.7.10 +./jarvis -install package/openblas/0.3.14/ bisheng +module add bisheng4.0.0/openblas/0.3.14 +sed -i "13c #" package/gau2grid/1.3.0/install.sh +sed -i "14c pip3 install numpy==1.19.4 Cython==0.29.21 -i https://pypi.mirrors.ustc.edu.cn/simple" package/gau2grid/1.3.0/install.sh +sed -i "15c cmake .. -DCMAKE_INSTALL_PREFIX=\$1 -DPYTHON_EXECUTABLE=`which python3`" package/gau2grid/1.3.0/install.sh +sed -i "11c #" package/gau2grid/1.3.0/install.sh +./jarvis -install package/gau2grid/1.3.0 bisheng +module add bisheng4.0.0/gau2grid/1.3.0 +./jarvis -install package/libint/1.2.0 bisheng +module add bisheng4.0.0/libint/1.2.0 +./jarvis -install package/libxc/4.3.0 bisheng +module add bisheng4.0.0/libxc/4.3.0 +sed -i "11c #" package/pybind11/2.6.2/install.sh +sed -i "12c cmake .. -DCMAKE_INSTALL_PREFIX=\$1 -DPYTHON_EXECUTABLE=`which python3`" package/pybind11/2.6.2/install.sh +./jarvis -install package/pybind11/2.6.2 bisheng +module add bisheng4.0.0/pybind11/2.6.2 + + +[ENV] +#export JARVIS_ROOT=/hpcrunner +module use $JARVIS_ROOT/software/moduledeps +module add bisheng4.0.0/python3/3.7.10 +module add bisheng4.0.0/openblas/0.3.14 +module add bisheng4.0.0/gau2grid/1.3.0 +module add bisheng4.0.0/libint/1.2.0 bisheng4.0.0/libxc/4.3.0 bisheng4.0.0/pybind11/2.6.2 +export MATH_ROOT=$OPENBLAS_PATH +export LD_LIBRARY_PATH=$JARVIS_ROOT/HPCKit/latest/compiler/bisheng/lib:$LD_LIBRARY_PATH +export PATH=$JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/psi4/bin:$PATH + + +[APP] +app_name = psi4 +build_dir = $JARVIS_ROOT +binary_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/psi4 +case_dir = + +[BUILD] +set -x +cd ${JARVIS_TMP} +pip3 install pint pydantic==1.10.7 deepdiff==6.3.0 -i https://pypi.mirrors.ustc.edu.cn/simple +rm psi4-1.3.2 -rf +tar -xvf ${JARVIS_DOWNLOAD}/v1.3.2.tar.gz +cd psi4-1.3.2 +mkdir build install +cd build +export CC=clang FC=flang CXX=clang++ +cmake .. -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/psi4 -DCMAKE_C_FLAGS="-mcpu=linxicore9100 -mllvm -force-customized-pipeline=true" -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 +make -j +make install + +[RUN] +run = +binary = +nodes = 1 diff --git a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..57f28b70a6b4b75dab93e880a8ec93ec1291069c --- /dev/null +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -0,0 +1,68 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz + +[DEPENDENCY] +yum install cmake -y +export CC=clang FC=flang CXX=clang++ +export CFLAGS="-Wno-implicit-function-declaration" +sed -i '9c ./configure --prefix=\$1 --with-ensurepip=yes CFLAGS="-O3 -Wno-implicit-function-declaration"' package/python3/3.7.10/install.sh +./jarvis -install package/python3/3.7.10 bisheng +module use ${JARVIS_ROOT}/software/moduledeps +module add bisheng4.0.0/python3/3.7.10 +./jarvis -install package/openblas/0.3.14 bisheng +module add bisheng4.0.0/openblas/0.3.14 +sed -i "13c #" package/gau2grid/1.3.0/install.sh +sed -i "14c pip3 install numpy==1.19.4 Cython==0.29.21 -i https://pypi.mirrors.ustc.edu.cn/simple" package/gau2grid/1.3.0/install.sh +sed -i "15c cmake .. -DCMAKE_INSTALL_PREFIX=\$1 -DPYTHON_EXECUTABLE=`which python3`" package/gau2grid/1.3.0/install.sh +sed -i "11c #" package/gau2grid/1.3.0/install.sh +./jarvis -install package/gau2grid/1.3.0 bisheng +module add bisheng4.0.0/gau2grid/1.3.0 +./jarvis -install package/libint/1.2.0 bisheng +module add bisheng4.0.0/libint/1.2.0 +./jarvis -install package/libxc/4.3.0 bisheng +module add bisheng4.0.0/libxc/4.3.0 +sed -i "11c #" package/pybind11/2.6.2/install.sh +sed -i "12c cmake .. -DCMAKE_INSTALL_PREFIX=\$1 -DPYTHON_EXECUTABLE=`which python3`" package/pybind11/2.6.2/install.sh +./jarvis -install package/pybind11/2.6.2 bisheng +module add bisheng4.0.0/pybind11/2.6.2 + + +[ENV] +#export JARVIS_ROOT=/hpcrunner +module use ${JARVIS_ROOT}/software/moduledeps +module add bisheng4.0.0/python3/3.7.10 +module add bisheng4.0.0/openblas/0.3.14 +module add bisheng4.0.0/gau2grid/1.3.0 +module add bisheng4.0.0/libint/1.2.0 bisheng4.0.0/libxc/4.3.0 bisheng4.0.0/pybind11/2.6.2 +export MATH_ROOT=$OPENBLAS_PATH +export LD_LIBRARY_PATH=${JARVIS_ROOT}/HPCKit/latest/compiler/bisheng/lib:$LD_LIBRARY_PATH +export PATH=${JARVIS_ROOT}/software/apps/bisheng4.0.0/hmpi2.4.1/psi4/bin:$PATH + + +[APP] +app_name = psi4 +build_dir = $JARVIS_ROOT +binary_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/psi4 +case_dir = + +[BUILD] +set -x +cd ${JARVIS_TMP} +pip3 install pint pydantic==1.10.7 deepdiff==6.3.0 -i https://pypi.mirrors.ustc.edu.cn/simple +rm psi4-1.3.2 -rf +tar -xvf ${JARVIS_DOWNLOAD}/v1.3.2.tar.gz +cd psi4-1.3.2 +mkdir build +cd build +export CC=clang FC=flang CXX=clang++ +cmake .. -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/psi4 -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 +make -j +make install + +[RUN] +run = +binary = +nodes = 1