From 1ccd7706851dcd5674b0ef04bc14bb8fed6efc65 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Wed, 14 Aug 2024 16:23:02 +0800 Subject: [PATCH 01/35] add Q3 container-psi4-1 --- package/gau2grid/1.3.0/install.sh | 17 ++++++ package/libint/1.2.0/install.sh | 13 +++++ package/libxc/4.3.0/install.sh | 14 +++++ package/pybind11/2.6.2/install.sh | 15 +++++ .../1.3.2/data.psi4-container.arm.cpu.config | 57 +++++++++++++++++++ 5 files changed, 116 insertions(+) create mode 100755 package/gau2grid/1.3.0/install.sh create mode 100755 package/libint/1.2.0/install.sh create mode 100755 package/libxc/4.3.0/install.sh create mode 100755 package/pybind11/2.6.2/install.sh create mode 100644 templates/psi4/1.3.2/data.psi4-container.arm.cpu.config diff --git a/package/gau2grid/1.3.0/install.sh b/package/gau2grid/1.3.0/install.sh new file mode 100755 index 0000000..6b83b29 --- /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 0000000..d4c4ac0 --- /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 0000000..4076e9d --- /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/pybind11/2.6.2/install.sh b/package/pybind11/2.6.2/install.sh new file mode 100755 index 0000000..3e6230f --- /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=$1 +make -j +make install + diff --git a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config new file mode 100644 index 0000000..8dbd549 --- /dev/null +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -0,0 +1,57 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz + +[DEPENDENCY] +yum install cmake -y +export CC=clang FC=flang CXX=clang++ +export CFLAGS="-Wno-implicit-function-declaration" +./jarvis -install package/openblas/0.3.6/ bisheng +module use /hpcrunner/software/moduledeps +module add bisheng4.0.0/openblas/0.3.6 +./jarvis -install package/gau2grid/1.3.0 bisheng +module add bisheng4.0.0/gau2grid/1.3.0 +./jarvis -install package/libint/1.2.0 bisheng +module add bisheng4.0.0/libint/1.2.0 +./jarvis -install package/libxc/4.3.0 bisheng +module add bisheng4.0.0/libxc/4.3.0 +./jarvis -install package/pybind11/2.6.2 bisheng +module add bisheng4.0.0/pybind11/2.6.2 + + +[ENV] +module use /hpcrunner/software/moduledeps +module add bisheng4.0.0/openblas/0.3.6 +module add bisheng4.0.0/gau2grid/1.3.0 +module add bisheng4.0.0/libint/1.2.0 bisheng4.0.0/libxc/4.3.0 bisheng4.0.0/pybind11/2.6.2 +export MATH_ROOT=$OPENBLAS_PATH +export PATH=/hpcrunner/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 numpy pydantic==2.8.2 pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple +pip3 install qcelemental -i https://mirrors.aliyun.com/pypi/simple +rm psi4-1.3.2 -rf +tar -xvf ${JARVIS_DOWNLOAD}/v1.3.2.tar.gz +cd psi4-1.3.2 +mkdir build install +cd build +export CC=clang FC=flang CXX=clang++ +cmake .. -DCMAKE_INSTALL_PREFIX=$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 -- Gitee From bf28f67507efe3fbdd444630181fe5a07aeb122f Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Thu, 15 Aug 2024 09:51:36 +0800 Subject: [PATCH 02/35] add templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config --- .../data.psi4-container-sve.arm.cpu.config | 57 +++++++++++++++++++ 1 file changed, 57 insertions(+) create mode 100644 templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config 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 0000000..6c9e26a --- /dev/null +++ b/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config @@ -0,0 +1,57 @@ +[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" +./jarvis -install package/openblas/0.3.6/ bisheng +module use /hpcrunner/software/moduledeps +module add bisheng4.0.0/openblas/0.3.6 +./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 +./jarvis -install package/pybind11/2.6.2 bisheng +module add bisheng4.0.0/pybind11/2.6.2 + + +[ENV] +module use /hpcrunner/software/moduledeps +module add bisheng4.0.0/openblas/0.3.6 +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=$OPENBLAS_PATH +export PATH=/hpcrunner/software/apps/bisheng4.0.0/hmpi2.4.1/psi4/bin:$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 numpy pydantic==2.8.2 pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple +pip3 install qcelemental -i https://mirrors.aliyun.com/pypi/simple +rm psi4-1.3.2 -rf +tar -xvf ${JARVIS_DOWNLOAD}/v1.3.2.tar.gz +cd psi4-1.3.2 +mkdir build install +cd build +export CC=clang FC=flang CXX=clang++ +cmake .. -DCMAKE_INSTALL_PREFIX=$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 -- Gitee From ecfb47be3ac0b822a03c3a136f470eee55fb3aeb Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Thu, 15 Aug 2024 11:44:44 +0800 Subject: [PATCH 03/35] add templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 1 + templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 1 + 2 files changed, 2 insertions(+) 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 index 6c9e26a..3ca457d 100644 --- 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 @@ -27,6 +27,7 @@ module add bisheng4.0.0/openblas/0.3.6 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=$OPENBLAS_PATH +export LD_LIBRARY_PATH=/hpcrunner/HPCKit/latest/compiler/bisheng/lib:$LD_LIBRARY_PATH export PATH=/hpcrunner/software/apps/bisheng4.0.0/hmpi2.4.1/psi4/bin:$PATH diff --git a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config index 8dbd549..65337c9 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -27,6 +27,7 @@ module add bisheng4.0.0/openblas/0.3.6 module add bisheng4.0.0/gau2grid/1.3.0 module add bisheng4.0.0/libint/1.2.0 bisheng4.0.0/libxc/4.3.0 bisheng4.0.0/pybind11/2.6.2 export MATH_ROOT=$OPENBLAS_PATH +export LD_LIBRARY_PATH=/hpcrunner/HPCKit/latest/compiler/bisheng/lib:$LD_LIBRARY_PATH export PATH=/hpcrunner/software/apps/bisheng4.0.0/hmpi2.4.1/psi4/bin:$PATH -- Gitee From 62e7ec99e0a7e33d561b0af42fb3f799456ab3ea Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Thu, 15 Aug 2024 14:36:24 +0800 Subject: [PATCH 04/35] add templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config --- .../data.nemo-container.arm.cpu.config | 111 ++++++++++++++++++ 1 file changed, 111 insertions(+) create mode 100644 templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config 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 0000000..37ecee5 --- /dev/null +++ b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config @@ -0,0 +1,111 @@ +[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 /hpcrunner/software/moduledeps/bisheng4.0.0 +module use /hpcrunner/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 +./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 svn co -r 703 https://forge.ipsl.jussieu.fr/ioserver/svn/XIOS1/branches/xios-1.0/ $1' package/xios/1.0/install.sh +./jarvis -install package/xios/1.0 bisheng+mpi + + + + +[ENV] +module use /hpcrunner/software/moduledeps/bisheng4.0.0 +module use /hpcrunner/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 + +[APP] +app_name = nemo +build_dir = $JARVIS_ROOT +binary_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/nemo +case_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/nemo + +[BUILD] +set -x + +cd ${JARVIS_TMP} +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 $XIOS_DIR +%NCDF_INC -I%NCDF_HOME/include -I%HDF5_HOME/include +%NCDF_LIB -L%HDF5_HOME/lib -L/%NCDF_HOME/lib -lnetcdf -lnetcdff +%XIOS_INC -I%XIOS_HOME/inc +%XIOS_LIB -L%XIOS_HOME/lib -lxios +%CPP cpp +%FC mpifort +%FCFLAGS -cpp -r8 -O3 -mcpu=native +%FFLAGS %FCFLAGS +%LD mpif90 +%LDFLAGS -lstdc++ +%FPPFLAGS -P -C -traditional +%AR ar +%ARFLAGS rs +%MK gmake +%USER_INC %XIOS_INC %NCDF_INC +%USER_LIB %XIOS_LIB %NCDF_LIB +%CC clang +%CFLAGS -O0 +EOF + +chmod 777 ./ -R +cd ./CONFIG/ +./makenemo -m aarch64_gnu -j 32 -r AMM12 -n 'MY_AMM12' add_key "key_nosignedzero" + +[CLEAN] +./clean_build + +[RUN] +run = +binary = +nodes = 1 -- Gitee From 16cccaf9bcfa870b2363d8665c0b401b97c46e76 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Thu, 15 Aug 2024 15:43:21 +0800 Subject: [PATCH 05/35] add templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 2 +- templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config b/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config index 3ca457d..9be40ea 100644 --- a/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config @@ -48,7 +48,7 @@ cd psi4-1.3.2 mkdir build install cd build export CC=clang FC=flang CXX=clang++ -cmake .. -DCMAKE_INSTALL_PREFIX=$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 +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=${LIBXC_PATH}/share/cmake/Libxc make -j make install diff --git a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config index 65337c9..5d2a5c3 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -48,7 +48,7 @@ cd psi4-1.3.2 mkdir build install cd build export CC=clang FC=flang CXX=clang++ -cmake .. -DCMAKE_INSTALL_PREFIX=$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 +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 -- Gitee From 0d6a17f0d7eac0a8fde7fa8f3426c350abb80b15 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Thu, 15 Aug 2024 16:27:28 +0800 Subject: [PATCH 06/35] add templates/nemo/3.6/bisheng/data.nemo-container* --- .../data.nemo-container-sve.arm.cpu.config | 111 ++++++++++++++++++ .../data.nemo-container.arm.cpu.config | 2 +- 2 files changed, 112 insertions(+), 1 deletion(-) create mode 100644 templates/nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config 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 0000000..71345e8 --- /dev/null +++ b/templates/nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config @@ -0,0 +1,111 @@ +[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 /hpcrunner/software/moduledeps/bisheng4.0.0 +module use /hpcrunner/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 +./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 mv /mnt/xios-1.0 $1' package/xios/1.0/install.sh +./jarvis -install package/xios/1.0 bisheng+mpi + + + + +[ENV] +module use /hpcrunner/software/moduledeps/bisheng4.0.0 +module use /hpcrunner/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 + +[APP] +app_name = nemo +build_dir = $JARVIS_ROOT +binary_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/nemo +case_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/nemo + +[BUILD] +set -x + +cd ${JARVIS_TMP} +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 index 37ecee5..d26a421 100644 --- a/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config +++ b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config @@ -19,7 +19,7 @@ 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 svn co -r 703 https://forge.ipsl.jussieu.fr/ioserver/svn/XIOS1/branches/xios-1.0/ $1' package/xios/1.0/install.sh +sed -i '5c mv /mnt/xios-1.0 $1' package/xios/1.0/install.sh ./jarvis -install package/xios/1.0 bisheng+mpi -- Gitee From d60d2138f10c440f0d6b03028c55b595f78ee9f9 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Thu, 15 Aug 2024 16:43:23 +0800 Subject: [PATCH 07/35] add templates/nemo/3.6/bisheng/data.nemo-container* --- .../nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config | 2 +- templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) 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 index 71345e8..d2614ad 100644 --- 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 @@ -19,7 +19,7 @@ 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 mv /mnt/xios-1.0 $1' package/xios/1.0/install.sh +sed -i '5c cp -r /mnt/xios-1.0 $1' package/xios/1.0/install.sh ./jarvis -install package/xios/1.0 bisheng+mpi 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 index d26a421..c9feaeb 100644 --- a/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config +++ b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config @@ -19,7 +19,7 @@ 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 mv /mnt/xios-1.0 $1' package/xios/1.0/install.sh +sed -i '5c cp -r /mnt/xios-1.0 $1' package/xios/1.0/install.sh ./jarvis -install package/xios/1.0 bisheng+mpi -- Gitee From a7c0c85bb9307383e6a69322c6e86b5446b01483 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Thu, 15 Aug 2024 16:57:48 +0800 Subject: [PATCH 08/35] add templates/psi4/1.3.2/data.psi4-container-* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 3 +++ 1 file changed, 3 insertions(+) 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 index 9be40ea..a2d6320 100644 --- 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 @@ -8,6 +8,9 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" +sed -i "8c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh +sed -i "9c make -j" package/openblas/0.3.6/install.sh +sed -i "10c make install" package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 -- Gitee From 035eac95503cc5d75830a2cb5a0cc943c94f5c2c Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Thu, 15 Aug 2024 19:49:24 +0800 Subject: [PATCH 09/35] add templates/nemo/3.6/bisheng/data.nemo-container* --- .../nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config | 1 + templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config | 1 + 2 files changed, 2 insertions(+) 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 index d2614ad..6cc8b99 100644 --- 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 @@ -14,6 +14,7 @@ sed -i '10c ./configure --prefix=$1 --enable-fortran --enable-static=yes --enabl 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 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 index c9feaeb..5782c13 100644 --- a/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config +++ b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config @@ -14,6 +14,7 @@ sed -i '10c ./configure --prefix=$1 --enable-fortran --enable-static=yes --enabl 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 -- Gitee From 0a3ffe8145f3b211e73f8721512ea8c70f5f582c Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Thu, 15 Aug 2024 20:09:06 +0800 Subject: [PATCH 10/35] add templates/nemo/3.6/bisheng/data.nemo-container* --- .../nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config | 2 +- templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) 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 index 6cc8b99..6da3122 100644 --- 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 @@ -20,7 +20,7 @@ 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 +sed -i '5c cp -r /mnt/xios-1.0/* $1' package/xios/1.0/install.sh ./jarvis -install package/xios/1.0 bisheng+mpi 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 index 5782c13..17eef46 100644 --- a/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config +++ b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config @@ -20,7 +20,7 @@ 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 +sed -i '5c cp -r /mnt/xios-1.0/* $1' package/xios/1.0/install.sh ./jarvis -install package/xios/1.0 bisheng+mpi -- Gitee From 1f2209697ad039787a3503dbc5a5772889b40068 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 09:30:36 +0800 Subject: [PATCH 11/35] add templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 3 +++ 1 file changed, 3 insertions(+) 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 index 5d2a5c3..c8d611b 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -8,6 +8,9 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" +sed -i "8c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh +sed -i "9c make -j" package/openblas/0.3.6/install.sh +sed -i "10c make install" package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 -- Gitee From f25070a34c08b049e6a9f91b111801f5b480ae1d Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 10:16:12 +0800 Subject: [PATCH 12/35] add templates/nemo/3.6/bisheng/data.nemo-container --- .../3.6/bisheng/data.nemo-container-sve.arm.cpu.config | 7 +++---- .../nemo/3.6/bisheng/data.nemo-container.arm.cpu.config | 5 +++-- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/templates/nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config b/templates/nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config index 6da3122..67cb7e8 100644 --- a/templates/nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config +++ b/templates/nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config @@ -31,17 +31,16 @@ module use /hpcrunner/software/moduledeps/bisheng4.0.0 module use /hpcrunner/software/moduledeps/bisheng4.0.0-hmpi2.4.1 module load pnetcdf/1.12.1 hdf5-clang/1.10.1 netcdf-clang/4.7.4 blitz/1.0.1 xios/1.0 export CC=mpicc CXX=mpicxx FC=mpifort +export PATH=/hpcrunner/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/BLD/bin:/hpcrunner/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00:$PATH [APP] app_name = nemo build_dir = $JARVIS_ROOT -binary_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/nemo -case_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/nemo +binary_dir = $JARVIS_ROOT/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00 +case_dir = [BUILD] set -x - -cd ${JARVIS_TMP} rm -rf NEMO unzip ${JARVIS_DOWNLOAD}/NEMO_releases_release-3.6-15813.zip cd NEMO/releases/release-3.6/NEMOGCM diff --git a/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config index 17eef46..1ebb948 100644 --- a/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config +++ b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config @@ -31,12 +31,13 @@ module use /hpcrunner/software/moduledeps/bisheng4.0.0 module use /hpcrunner/software/moduledeps/bisheng4.0.0-hmpi2.4.1 module load pnetcdf/1.12.1 hdf5-clang/1.10.1 netcdf-clang/4.7.4 blitz/1.0.1 xios/1.0 export CC=mpicc CXX=mpicxx FC=mpifort +export PATH=/hpcrunner/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/BLD/bin:/hpcrunner/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00:$PATH [APP] app_name = nemo build_dir = $JARVIS_ROOT -binary_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/nemo -case_dir = $JARVIS_ROOT/software/apps/bisheng4.0.0/hmpi2.4.1/nemo +binary_dir = $JARVIS_ROOT/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00 +case_dir = [BUILD] set -x -- Gitee From dd0c4506391d301aa81608bfae5da59fe1289007 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 10:20:34 +0800 Subject: [PATCH 13/35] add templates/psi4/1.3.2/data.psi4-container --- .../psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 7 ++++--- templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 7 ++++--- 2 files changed, 8 insertions(+), 6 deletions(-) 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 index a2d6320..c105188 100644 --- 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 @@ -8,9 +8,10 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -sed -i "8c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh -sed -i "9c make -j" package/openblas/0.3.6/install.sh -sed -i "10c make install" package/openblas/0.3.6/install.sh +sed -i "8c mkdir build && cd build " package/openblas/0.3.6/install.sh +sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh +sed -i "10c make -j" package/openblas/0.3.6/install.sh +sed -i "11c make install" package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 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 index c8d611b..7565365 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -8,9 +8,10 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -sed -i "8c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh -sed -i "9c make -j" package/openblas/0.3.6/install.sh -sed -i "10c make install" package/openblas/0.3.6/install.sh +sed -i "8c mkdir build && cd build " package/openblas/0.3.6/install.sh +sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh +sed -i "10c make -j" package/openblas/0.3.6/install.sh +sed -i "11c make install" package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 -- Gitee From 28c24d1e616b9cae5a05ef5bc01e5d76f86181e8 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 11:03:03 +0800 Subject: [PATCH 14/35] add templates/psi4/1.3.2/data.psi4-container --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 2 +- templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) 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 index c105188..c73d8e2 100644 --- 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 @@ -8,7 +8,7 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -sed -i "8c mkdir build && cd build " package/openblas/0.3.6/install.sh +sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh sed -i "10c make -j" package/openblas/0.3.6/install.sh sed -i "11c make install" package/openblas/0.3.6/install.sh 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 index 7565365..e6727de 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -8,7 +8,7 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -sed -i "8c mkdir build && cd build " package/openblas/0.3.6/install.sh +sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh sed -i "10c make -j" package/openblas/0.3.6/install.sh sed -i "11c make install" package/openblas/0.3.6/install.sh -- Gitee From d87cbcd6d275f8a97534debeb8a8496d9cc509ae Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 11:08:45 +0800 Subject: [PATCH 15/35] add templates/psi4/1.3.2/data.psi4-container --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 2 +- templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) 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 index c73d8e2..c37de10 100644 --- 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 @@ -9,7 +9,7 @@ yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh -sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh +sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "10c make -j" package/openblas/0.3.6/install.sh sed -i "11c make install" package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng 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 index e6727de..1eb1182 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -9,7 +9,7 @@ yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh -sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$1" package/openblas/0.3.6/install.sh +sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "10c make -j" package/openblas/0.3.6/install.sh sed -i "11c make install" package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng -- Gitee From 7555cf311a4f8449180fbd40efe19377fdee3929 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 11:12:30 +0800 Subject: [PATCH 16/35] add templates/psi4/1.3.2/data.psi4-container --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 4 ++-- templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) 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 index c37de10..040ff1b 100644 --- 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 @@ -10,8 +10,8 @@ export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh -sed -i "10c make -j" package/openblas/0.3.6/install.sh -sed -i "11c make install" package/openblas/0.3.6/install.sh +sed -i "9a make -j" package/openblas/0.3.6/install.sh +sed -i "10a make install" package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 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 index 1eb1182..4f1ffa2 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -10,8 +10,8 @@ export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh -sed -i "10c make -j" package/openblas/0.3.6/install.sh -sed -i "11c make install" package/openblas/0.3.6/install.sh +sed -i "9a make -j" package/openblas/0.3.6/install.sh +sed -i "10a make install" package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 -- Gitee From ce34c75f8dfe8b78b158235c9f4abef7a20f179b Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 11:17:36 +0800 Subject: [PATCH 17/35] add templates/psi4/1.3.2/data.psi4-container --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 1 + templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 1 + 2 files changed, 2 insertions(+) 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 index 040ff1b..3a2d42d 100644 --- 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 @@ -12,6 +12,7 @@ sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh sed -i "10a make install" package/openblas/0.3.6/install.sh +cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 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 index 4f1ffa2..75c9477 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -12,6 +12,7 @@ sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh sed -i "10a make install" package/openblas/0.3.6/install.sh +cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 -- Gitee From 59519583b31bbb5e3e7f95d0e298d5201cac70ca Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 15:55:37 +0800 Subject: [PATCH 18/35] add templates/nemo/3.6/bisheng/data.nemo-container* --- .../nemo/3.6/bisheng/data.nemo-container-sve.arm.cpu.config | 1 + templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config | 3 +-- 2 files changed, 2 insertions(+), 2 deletions(-) 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 index 67cb7e8..6f6cc7b 100644 --- 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 @@ -41,6 +41,7 @@ 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 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 index 1ebb948..e680d80 100644 --- a/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config +++ b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config @@ -41,8 +41,7 @@ case_dir = [BUILD] set -x - -cd ${JARVIS_TMP} +cd $JARVIS_ROOT rm -rf NEMO unzip ${JARVIS_DOWNLOAD}/NEMO_releases_release-3.6-15813.zip cd NEMO/releases/release-3.6/NEMOGCM -- Gitee From 54dcc80b071e8e51142d60f0dcaef9f8c2ec100b Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 16:25:47 +0800 Subject: [PATCH 19/35] add templates/psi4/1.3.2/data.psi4-container --- package/python3/3.9.9/install.sh | 11 +++++++++++ .../psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 4 +++- .../psi4/1.3.2/data.psi4-container.arm.cpu.config | 4 +++- 3 files changed, 17 insertions(+), 2 deletions(-) create mode 100755 package/python3/3.9.9/install.sh diff --git a/package/python3/3.9.9/install.sh b/package/python3/3.9.9/install.sh new file mode 100755 index 0000000..812dde2 --- /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/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config b/templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config index 3a2d42d..c142d65 100644 --- 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 @@ -8,13 +8,15 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" +./jarvis -install package/Python3/3.9.9 bisheng +module use /hpcrunner/software/moduledeps +module add bisheng4.0.0/python3/3.9.9 sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh sed -i "10a make install" package/openblas/0.3.6/install.sh cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng -module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 ./jarvis -install package/gau2grid/1.3.0 bisheng module add bisheng4.0.0/gau2grid/1.3.0 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 index 75c9477..02ee9d9 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -8,13 +8,15 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" +./jarvis -install package/Python3/3.9.9 bisheng +module use /hpcrunner/software/moduledeps +module add bisheng4.0.0/python3/3.9.9 sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh sed -i "10a make install" package/openblas/0.3.6/install.sh cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng -module use /hpcrunner/software/moduledeps module add bisheng4.0.0/openblas/0.3.6 ./jarvis -install package/gau2grid/1.3.0 bisheng module add bisheng4.0.0/gau2grid/1.3.0 -- Gitee From f7bd916487be6edad2e22f209ccdac1beeb005a5 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 16:28:23 +0800 Subject: [PATCH 20/35] add templates/psi4/1.3.2/data.psi4-container*py3.9.9 --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 1 + templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 1 + 2 files changed, 2 insertions(+) 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 index c142d65..011cb51 100644 --- 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 @@ -30,6 +30,7 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] module use /hpcrunner/software/moduledeps +module add bisheng4.0.0/python3/3.9.9 module add bisheng4.0.0/openblas/0.3.6 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 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 index 02ee9d9..38ef707 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -30,6 +30,7 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] module use /hpcrunner/software/moduledeps +module add bisheng4.0.0/python3/3.9.9 module add bisheng4.0.0/openblas/0.3.6 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 -- Gitee From 8052ebb585f083f4c91c42c33d271c5a63522a3d Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 17:36:22 +0800 Subject: [PATCH 21/35] add templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 1 + templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 1 + 2 files changed, 2 insertions(+) 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 index 011cb51..93e634d 100644 --- 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 @@ -15,6 +15,7 @@ sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh sed -i "10a make install" package/openblas/0.3.6/install.sh +sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/install.sh cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 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 index 38ef707..0787f4a 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -15,6 +15,7 @@ sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh sed -i "10a make install" package/openblas/0.3.6/install.sh +sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/install.sh cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 -- Gitee From 196cb830e9685d5e4358686b6eee0bfaa5b17066 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 17:55:03 +0800 Subject: [PATCH 22/35] add templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 1 + templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 1 + 2 files changed, 2 insertions(+) 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 index 93e634d..974eb9c 100644 --- 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 @@ -19,6 +19,7 @@ sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/i cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 +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 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 index 0787f4a..c980c5b 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -19,6 +19,7 @@ sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/i cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 +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 -- Gitee From 26507619daecf4720cca86634e2cb884fc3ddca8 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 16 Aug 2024 18:06:21 +0800 Subject: [PATCH 23/35] add templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 2 +- templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) 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 index 974eb9c..63ef45f 100644 --- 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 @@ -8,7 +8,7 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -./jarvis -install package/Python3/3.9.9 bisheng +./jarvis -install package/python3/3.9.9 bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.9.9 sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh 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 index c980c5b..08d85f1 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -8,7 +8,7 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -./jarvis -install package/Python3/3.9.9 bisheng +./jarvis -install package/python3/3.9.9 bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.9.9 sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh -- Gitee From 87d1f6bf324f96ca3d48bf7178dcaa0497111236 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Mon, 19 Aug 2024 10:18:47 +0800 Subject: [PATCH 24/35] add templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 2 ++ templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 2 ++ 2 files changed, 4 insertions(+) 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 index 63ef45f..342f34b 100644 --- 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 @@ -19,6 +19,7 @@ sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/i cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 +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 @@ -26,6 +27,7 @@ module add bisheng4.0.0/gau2grid/1.3.0 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 ./jarvis -install package/pybind11/2.6.2 bisheng module add bisheng4.0.0/pybind11/2.6.2 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 index 08d85f1..a2442b0 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -19,6 +19,7 @@ sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/i cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 +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 @@ -26,6 +27,7 @@ module add bisheng4.0.0/gau2grid/1.3.0 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 ./jarvis -install package/pybind11/2.6.2 bisheng module add bisheng4.0.0/pybind11/2.6.2 -- Gitee From 7c1fa0980b1c72387d88b4f51936a681a476a815 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Mon, 19 Aug 2024 11:48:18 +0800 Subject: [PATCH 25/35] add templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 2 ++ templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 2 ++ 2 files changed, 4 insertions(+) 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 index 342f34b..cbdb605 100644 --- 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 @@ -19,6 +19,8 @@ sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/i cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 +sed -i "13c #" package/gau2grid/1.3.0/install.sh +sed -i "14c pip3 install numpy" 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 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 index a2442b0..e1f9828 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -19,6 +19,8 @@ sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/i cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 +sed -i "13c #" package/gau2grid/1.3.0/install.sh +sed -i "14c pip3 install numpy" 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 -- Gitee From dfd63fae88728a8714963b61be47637464393cc2 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Mon, 19 Aug 2024 20:14:13 +0800 Subject: [PATCH 26/35] add package/python3/3.6.8/install.sh --- package/python3/3.6.8/install.sh | 11 +++++++++++ 1 file changed, 11 insertions(+) create mode 100755 package/python3/3.6.8/install.sh diff --git a/package/python3/3.6.8/install.sh b/package/python3/3.6.8/install.sh new file mode 100755 index 0000000..17e35e5 --- /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 -- Gitee From 83db79949d31cdaa26ebd078861d38a85b3dfad9 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Mon, 19 Aug 2024 20:27:52 +0800 Subject: [PATCH 27/35] fix templates/psi4/1.3.2/data.psi4-container* --- .../1.3.2/data.psi4-container-sve.arm.cpu.config | 12 ++++++------ .../psi4/1.3.2/data.psi4-container.arm.cpu.config | 14 +++++++------- 2 files changed, 13 insertions(+), 13 deletions(-) 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 index cbdb605..fbd87f7 100644 --- 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 @@ -8,9 +8,9 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -./jarvis -install package/python3/3.9.9 bisheng +./jarvis -install package/python3/3.6.8 bisheng module use /hpcrunner/software/moduledeps -module add bisheng4.0.0/python3/3.9.9 +module add bisheng4.0.0/python3/3.6.8 sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh @@ -20,7 +20,7 @@ cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 sed -i "13c #" package/gau2grid/1.3.0/install.sh -sed -i "14c pip3 install numpy" package/gau2grid/1.3.0/install.sh +sed -i "14c pip3 install numpy -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 @@ -36,7 +36,7 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] module use /hpcrunner/software/moduledeps -module add bisheng4.0.0/python3/3.9.9 +module add bisheng4.0.0/python3/3.6.8 module add bisheng4.0.0/openblas/0.3.6 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 @@ -54,8 +54,8 @@ case_dir = [BUILD] set -x cd ${JARVIS_TMP} -pip3 install numpy pydantic==2.8.2 pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple -pip3 install qcelemental -i https://mirrors.aliyun.com/pypi/simple +pip3 install pydantic==2.8.2 pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple +pip3 install QCEngine qcelemental -i https://mirrors.aliyun.com/pypi/simple rm psi4-1.3.2 -rf tar -xvf ${JARVIS_DOWNLOAD}/v1.3.2.tar.gz cd psi4-1.3.2 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 index e1f9828..a6f83d5 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -8,9 +8,9 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -./jarvis -install package/python3/3.9.9 bisheng +./jarvis -install package/python3/3.6.8 bisheng module use /hpcrunner/software/moduledeps -module add bisheng4.0.0/python3/3.9.9 +module add bisheng4.0.0/python3/3.6.8 sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh @@ -20,7 +20,7 @@ cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 sed -i "13c #" package/gau2grid/1.3.0/install.sh -sed -i "14c pip3 install numpy" package/gau2grid/1.3.0/install.sh +sed -i "14c pip3 install numpy -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 @@ -36,7 +36,7 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] module use /hpcrunner/software/moduledeps -module add bisheng4.0.0/python3/3.9.9 +module add bisheng4.0.0/python3/3.6.8 module add bisheng4.0.0/openblas/0.3.6 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 @@ -54,12 +54,12 @@ case_dir = [BUILD] set -x cd ${JARVIS_TMP} -pip3 install numpy pydantic==2.8.2 pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple -pip3 install qcelemental -i https://mirrors.aliyun.com/pypi/simple +pip3 install pydantic==2.8.2 pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple +pip3 install QCElemental QCEngine -i https://mirrors.aliyun.com/pypi/simple rm psi4-1.3.2 -rf tar -xvf ${JARVIS_DOWNLOAD}/v1.3.2.tar.gz cd psi4-1.3.2 -mkdir build install +mkdir build cd build export CC=clang FC=flang CXX=clang++ cmake .. -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=$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 -- Gitee From 78f042dd7839698c0f1024ee4d8a262adbd44658 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Mon, 19 Aug 2024 20:36:32 +0800 Subject: [PATCH 28/35] fix templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 2 +- templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) 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 index fbd87f7..2564238 100644 --- 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 @@ -54,7 +54,7 @@ case_dir = [BUILD] set -x cd ${JARVIS_TMP} -pip3 install pydantic==2.8.2 pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple +pip3 install pydantic pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple pip3 install QCEngine qcelemental -i https://mirrors.aliyun.com/pypi/simple rm psi4-1.3.2 -rf tar -xvf ${JARVIS_DOWNLOAD}/v1.3.2.tar.gz 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 index a6f83d5..8a057f4 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -54,7 +54,7 @@ case_dir = [BUILD] set -x cd ${JARVIS_TMP} -pip3 install pydantic==2.8.2 pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple +pip3 install pydantic pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple pip3 install QCElemental QCEngine -i https://mirrors.aliyun.com/pypi/simple rm psi4-1.3.2 -rf tar -xvf ${JARVIS_DOWNLOAD}/v1.3.2.tar.gz -- Gitee From 8ac6e06cab082ee9c4e88d9bed58bc8fc44678c6 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 23 Aug 2024 11:43:25 +0800 Subject: [PATCH 29/35] fix templates/psi4/1.3.2/data.psi4-container* --- .../psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 11 +++++------ .../psi4/1.3.2/data.psi4-container.arm.cpu.config | 11 +++++------ 2 files changed, 10 insertions(+), 12 deletions(-) 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 index 2564238..8e3ac1f 100644 --- 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 @@ -8,9 +8,9 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -./jarvis -install package/python3/3.6.8 bisheng +./jarvis -install package/python3/3.7.10 bisheng module use /hpcrunner/software/moduledeps -module add bisheng4.0.0/python3/3.6.8 +module add bisheng4.0.0/python3/3.7.10 sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh @@ -20,7 +20,7 @@ cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 sed -i "13c #" package/gau2grid/1.3.0/install.sh -sed -i "14c pip3 install numpy -i https://pypi.mirrors.ustc.edu.cn/simple" 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 @@ -36,7 +36,7 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] module use /hpcrunner/software/moduledeps -module add bisheng4.0.0/python3/3.6.8 +module add bisheng4.0.0/python3/3.7.10 module add bisheng4.0.0/openblas/0.3.6 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 @@ -54,8 +54,7 @@ case_dir = [BUILD] set -x cd ${JARVIS_TMP} -pip3 install pydantic pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple -pip3 install QCEngine qcelemental -i https://mirrors.aliyun.com/pypi/simple +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 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 index 8a057f4..a14994c 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -8,9 +8,9 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz yum install cmake -y export CC=clang FC=flang CXX=clang++ export CFLAGS="-Wno-implicit-function-declaration" -./jarvis -install package/python3/3.6.8 bisheng +./jarvis -install package/python3/3.7.10 bisheng module use /hpcrunner/software/moduledeps -module add bisheng4.0.0/python3/3.6.8 +module add bisheng4.0.0/python3/3.7.10 sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh sed -i "9a make -j" package/openblas/0.3.6/install.sh @@ -20,7 +20,7 @@ cat package/openblas/0.3.6/install.sh ./jarvis -install package/openblas/0.3.6/ bisheng module add bisheng4.0.0/openblas/0.3.6 sed -i "13c #" package/gau2grid/1.3.0/install.sh -sed -i "14c pip3 install numpy -i https://pypi.mirrors.ustc.edu.cn/simple" 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 @@ -36,7 +36,7 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] module use /hpcrunner/software/moduledeps -module add bisheng4.0.0/python3/3.6.8 +module add bisheng4.0.0/python3/3.7.10 module add bisheng4.0.0/openblas/0.3.6 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 @@ -54,8 +54,7 @@ case_dir = [BUILD] set -x cd ${JARVIS_TMP} -pip3 install pydantic pint deepdiff -i https://pypi.mirrors.ustc.edu.cn/simple -pip3 install QCElemental QCEngine -i https://mirrors.aliyun.com/pypi/simple +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 -- Gitee From 491ea404c62e19ab8bfe87fb0db377d3b5bf0ca7 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 23 Aug 2024 12:10:36 +0800 Subject: [PATCH 30/35] fix templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 1 + templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 1 + 2 files changed, 2 insertions(+) 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 index 8e3ac1f..2168fca 100644 --- 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 @@ -8,6 +8,7 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz 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 /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.7.10 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 index a14994c..21c98c0 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -8,6 +8,7 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz 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 /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.7.10 -- Gitee From e7a60d65311b092e647373289a7e74b561381e4c Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 23 Aug 2024 14:17:00 +0800 Subject: [PATCH 31/35] fix templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 2 +- templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) 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 index 2168fca..7fc3222 100644 --- 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 @@ -8,7 +8,7 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz 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 +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 /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.7.10 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 index 21c98c0..7b03592 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -8,7 +8,7 @@ psi4/1.3.2 https://github.com/psi4/psi4/archive/v1.3.2.tar.gz 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 +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 /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.7.10 -- Gitee From 9bc1ef324f1b3d47848dcd9ee20cc83aac1de517 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Fri, 23 Aug 2024 14:41:32 +0800 Subject: [PATCH 32/35] fix templates/psi4/1.3.2/data.psi4-container* --- templates/psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 1 + templates/psi4/1.3.2/data.psi4-container.arm.cpu.config | 1 + 2 files changed, 2 insertions(+) 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 index 7fc3222..e8ca2c2 100644 --- 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 @@ -31,6 +31,7 @@ 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 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 index 7b03592..2483377 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -31,6 +31,7 @@ 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 -- Gitee From 7ebf4e0283db8fbaa4dca6e03ed7c03a9f876b55 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E5=88=98=E8=8F=81?= <11058055+liu-jing110@user.noreply.gitee.com> Date: Fri, 23 Aug 2024 16:38:33 +0800 Subject: [PATCH 33/35] add package/openblas/0.3.14/install.sh --- package/openblas/0.3.14/install.sh | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100755 package/openblas/0.3.14/install.sh diff --git a/package/openblas/0.3.14/install.sh b/package/openblas/0.3.14/install.sh new file mode 100755 index 0000000..b2de366f --- /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 -- Gitee From 1a009df9f2d4632d48d71f1d91b0ed45e40d67a4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E5=88=98=E8=8F=81?= <11058055+liu-jing110@user.noreply.gitee.com> Date: Fri, 23 Aug 2024 16:42:22 +0800 Subject: [PATCH 34/35] fix templates/psi4/1.3.2/data.psi4-container* --- .../1.3.2/data.psi4-container-sve.arm.cpu.config | 12 +++--------- .../psi4/1.3.2/data.psi4-container.arm.cpu.config | 12 +++--------- 2 files changed, 6 insertions(+), 18 deletions(-) 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 index e8ca2c2..25934b9 100644 --- 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 @@ -12,14 +12,8 @@ sed -i '9c ./configure --prefix=\$1 --with-ensurepip=yes CFLAGS="-O3 -Wno-implic ./jarvis -install package/python3/3.7.10 bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.7.10 -sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh -sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh -sed -i "9a make -j" package/openblas/0.3.6/install.sh -sed -i "10a make install" package/openblas/0.3.6/install.sh -sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/install.sh -cat package/openblas/0.3.6/install.sh -./jarvis -install package/openblas/0.3.6/ bisheng -module add bisheng4.0.0/openblas/0.3.6 +./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 @@ -39,7 +33,7 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] module use /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.7.10 -module add bisheng4.0.0/openblas/0.3.6 +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 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 index 2483377..f47f178 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -12,14 +12,8 @@ sed -i '9c ./configure --prefix=\$1 --with-ensurepip=yes CFLAGS="-O3 -Wno-implic ./jarvis -install package/python3/3.7.10 bisheng module use /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.7.10 -sed -i "8c mkdir build -p && cd build " package/openblas/0.3.6/install.sh -sed -i "9c CC=clang FC=flang CXX=clang++ cmake ../ -DBUILD_SHARED_LIBS=ON -DCMAKE_INSTALL_PREFIX=\$1" package/openblas/0.3.6/install.sh -sed -i "9a make -j" package/openblas/0.3.6/install.sh -sed -i "10a make install" package/openblas/0.3.6/install.sh -sed -i "11a mkdir \$1/lib && cp -r \$1/lib64/* \$1/lib" package/openblas/0.3.6/install.sh -cat package/openblas/0.3.6/install.sh -./jarvis -install package/openblas/0.3.6/ bisheng -module add bisheng4.0.0/openblas/0.3.6 +./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 @@ -39,7 +33,7 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] module use /hpcrunner/software/moduledeps module add bisheng4.0.0/python3/3.7.10 -module add bisheng4.0.0/openblas/0.3.6 +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 -- Gitee From 4ffc1079d289ecd15ec9b32a9f3efdaca7aa0f54 Mon Sep 17 00:00:00 2001 From: chenshaoheng Date: Mon, 2 Sep 2024 14:52:38 +0800 Subject: [PATCH 35/35] fix templates/psi4/* templates/nemo/* --- .../bisheng/data.nemo-container-sve.arm.cpu.config | 11 ++++++----- .../3.6/bisheng/data.nemo-container.arm.cpu.config | 11 ++++++----- .../psi4/1.3.2/data.psi4-container-sve.arm.cpu.config | 9 +++++---- .../psi4/1.3.2/data.psi4-container.arm.cpu.config | 9 +++++---- 4 files changed, 22 insertions(+), 18 deletions(-) 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 index 6f6cc7b..46963a9 100644 --- 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 @@ -6,8 +6,8 @@ nemo/3.6 http://forge.ipsl.jussieu.fr/nemo/changeset/15814/NEMO/releases/release [DEPENDENCY] yum install -y svn python3 -module use /hpcrunner/software/moduledeps/bisheng4.0.0 -module use /hpcrunner/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +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 @@ -27,11 +27,12 @@ sed -i '5c cp -r /mnt/xios-1.0/* $1' package/xios/1.0/install.sh [ENV] -module use /hpcrunner/software/moduledeps/bisheng4.0.0 -module use /hpcrunner/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +#export JARVIS_ROOT=/hpcrunner +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 module load pnetcdf/1.12.1 hdf5-clang/1.10.1 netcdf-clang/4.7.4 blitz/1.0.1 xios/1.0 export CC=mpicc CXX=mpicxx FC=mpifort -export PATH=/hpcrunner/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/BLD/bin:/hpcrunner/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00:$PATH +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 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 index e680d80..b9ce1b1 100644 --- a/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config +++ b/templates/nemo/3.6/bisheng/data.nemo-container.arm.cpu.config @@ -6,8 +6,8 @@ nemo/3.6 http://forge.ipsl.jussieu.fr/nemo/changeset/15814/NEMO/releases/release [DEPENDENCY] yum install -y svn python3 -module use /hpcrunner/software/moduledeps/bisheng4.0.0 -module use /hpcrunner/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +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 @@ -27,11 +27,12 @@ sed -i '5c cp -r /mnt/xios-1.0/* $1' package/xios/1.0/install.sh [ENV] -module use /hpcrunner/software/moduledeps/bisheng4.0.0 -module use /hpcrunner/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +#export JARVIS_ROOT=/hpcrunner +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0 +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0-hmpi2.4.1 module load pnetcdf/1.12.1 hdf5-clang/1.10.1 netcdf-clang/4.7.4 blitz/1.0.1 xios/1.0 export CC=mpicc CXX=mpicxx FC=mpifort -export PATH=/hpcrunner/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/BLD/bin:/hpcrunner/NEMO/releases/release-3.6/NEMOGCM/CONFIG/MY_AMM12/EXP00:$PATH +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 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 index 25934b9..23c276e 100644 --- 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 @@ -10,7 +10,7 @@ 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 /hpcrunner/software/moduledeps +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 @@ -31,14 +31,15 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] -module use /hpcrunner/software/moduledeps +#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=/hpcrunner/HPCKit/latest/compiler/bisheng/lib:$LD_LIBRARY_PATH -export PATH=/hpcrunner/software/apps/bisheng4.0.0/hmpi2.4.1/psi4/bin:$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] 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 index f47f178..57f28b7 100644 --- a/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config +++ b/templates/psi4/1.3.2/data.psi4-container.arm.cpu.config @@ -10,7 +10,7 @@ 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 /hpcrunner/software/moduledeps +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 @@ -31,14 +31,15 @@ module add bisheng4.0.0/pybind11/2.6.2 [ENV] -module use /hpcrunner/software/moduledeps +#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=/hpcrunner/HPCKit/latest/compiler/bisheng/lib:$LD_LIBRARY_PATH -export PATH=/hpcrunner/software/apps/bisheng4.0.0/hmpi2.4.1/psi4/bin:$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] -- Gitee