diff --git a/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config b/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config index be1d945c5c341be99329ebabd2443533d31cc4f5..3a59696ff18efc1bc5903693319a2e0a0f74ad36 100644 --- a/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config +++ b/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config @@ -6,24 +6,31 @@ mopac/22.0.4 https://github.com/openmopac/mopac/archive/refs/tags/v22.0.4.tar.gz [DEPENDENCY] +yum install python cmake -y +./jarvis -install hpckit/2024.12.30 any +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi export CC=mpicc CXX=mpicxx FC=mpifort -yum install python -y ./jarvis -install package/lapack/3.8.0/bisheng/ bisheng -module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module use ./software/moduledeps/bisheng4.1.0 module add lapack-bisheng/3.8.0 export LAPACK_PATH=$LAPACK_BISHENG_PATH export CFLAGS="-Wno-implicit-function-declaration" -./jarvis -install package/openblas/0.3.14/ bisheng+mpi -module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +./jarvis -install package/openblas/0.3.14 bisheng+mpi +module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3 module add openblas/0.3.14 [ENV] -export JARVIS_ROOT=/hpcrunner -module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi +export CC=mpicc CXX=mpicxx FC=mpifort +module use ./software/moduledeps/bisheng4.1.0 module add lapack-bisheng/3.8.0 export LAPACK_PATH=$LAPACK_BISHENG_PATH export CFLAGS="-Wno-implicit-function-declaration" -module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3 module add openblas/0.3.14 export PATH=$JARVIS_ROOT/software/mopac/22.0.4/bin:$PATH export LD_LIBRARY_PATH=$JARVIS_ROOT/software/mopac/22.0.4/lib64:$LD_LIBRARY_PATH diff --git a/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config b/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config index 60d260e657818124d63674289fd2699ae4a736ab..f4478a75f9d6578f850be9626dfd57d27dfaf366 100644 --- a/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config +++ b/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config @@ -6,24 +6,31 @@ mopac/22.0.4 https://github.com/openmopac/mopac/archive/refs/tags/v22.0.4.tar.gz [DEPENDENCY] +yum install python cmake -y +./jarvis -install hpckit/2024.12.30 any +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi export CC=mpicc CXX=mpicxx FC=mpifort -yum install python -y ./jarvis -install package/lapack/3.8.0/bisheng/ bisheng -module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module use ./software/moduledeps/bisheng4.1.0 module add lapack-bisheng/3.8.0 export LAPACK_PATH=$LAPACK_BISHENG_PATH export CFLAGS="-Wno-implicit-function-declaration" ./jarvis -install package/openblas/0.3.14 bisheng+mpi -module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3 module add openblas/0.3.14 [ENV] -export JARVIS_ROOT=/hpcrunner -module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module purge +module add bisheng/compiler4.1.0/bishengmodule bisheng/hmpi2.4.3/hmpi +export CC=mpicc CXX=mpicxx FC=mpifort +module use ./software/moduledeps/bisheng4.1.0 module add lapack-bisheng/3.8.0 export LAPACK_PATH=$LAPACK_BISHENG_PATH export CFLAGS="-Wno-implicit-function-declaration" -module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3 module add openblas/0.3.14 export PATH=$JARVIS_ROOT/software/mopac/22.0.4/bin:$PATH export LD_LIBRARY_PATH=$JARVIS_ROOT/software/mopac/22.0.4/lib64:$LD_LIBRARY_PATH diff --git a/templates/mopac/22.0.4/data.mopac-common.arm.cpu.config b/templates/mopac/22.0.4/data.mopac-common.arm.cpu.config index 0fbf77e7ed26d85732d651e304bf42ede7d7df01..1058362814447c811800d2037311bd49ccd07c69 100644 --- a/templates/mopac/22.0.4/data.mopac-common.arm.cpu.config +++ b/templates/mopac/22.0.4/data.mopac-common.arm.cpu.config @@ -4,8 +4,8 @@ [DOWNLOAD] mopac/22.0.4 https://github.com/openmopac/mopac/archive/refs/tags/v22.0.4.tar.gz - [DEPENDENCY] +yum install -y cmake ./jarvis -install package/hpckit/2024.12.30/ any module use software/utils/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles module purge @@ -25,7 +25,6 @@ export PATH=${JARVIS_ROOT}/software/apps/gcc12.3.1/hmpi2.4.3/mopac/22.0.4/bin:$P export LD_LIBRARY_PATH=${JARVIS_ROOT}/software/apps/gcc12.3.1/hmpi2.4.3/mopac/22.0.4/lib64:$LD_LIBRARY_PATH - [APP] app_name = mopac build_dir = ${JARVIS_ROOT}