keceli/mpi_benchmark:siesta-sips

$ singularity pull shub://keceli/mpi_benchmark:siesta-sips

Singularity Recipe

Bootstrap: shub
From: keceli/mpi_benchmark:theta
%environment
   export PETSC_DIR=/container/petsc
   export SLEPC_DIR=/container/slepc
   export PETSC_ARCH=arch-container
%post
   export PETSC_DIR=/container/petsc
   export SLEPC_DIR=/container/slepc
   export PETSC_ARCH=arch-container
   export PETSC_VERSION=v3.11.1
   export PATH=$PATH:/mpich-3.2.1/install/bin/
   export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/mpich-3.2.1/install/lib
   yum update -y
   cd /container
   git clone https://bitbucket.org/petsc/petsc petsc
   cd $PETSC_DIR
   git checkout $PETSC_VERSION
   ./configure --with-shared-libraries=1 --with-debugging=1 --download-fblaslapack --with-cc=mpicc --with-cxx=mpicxx --with-fc=mpif90
   make all
   cd /container
   git clone https://bitbucket.org/slepc/slepc slepc
   cd $SLEPC_DIR
   git checkout $PETSC_VERSION
   ./configure 
   make -j 4 all
   cd /container
    git clone https://bitbucket.org/keceli/qetsc.git
    cd qetsc
    make qetsc
    cd ../
    git clone https://bitbucket.org/keceli/siesta-sips.git
    cd siesta-sips
    mkdir $PETSC_ARCH
    cd $PETSC_ARCH
    sh ../Src/obj_setup.sh && \
    ../Src/configure --enable-mpi CC=mpicc FC=mpif90 && \
    echo LIBS='${SLEPC_EPS_LIB} $(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS)' >> arch.make && \
    echo FFLAGS=-g -O2 -I${PETSC_DIR}/include -I${PETSC_DIR}/${PETSC_ARCH}/include -I${SLEPC_DIR}/${PETSC_ARCH}/include -I${SLEPC_DIR}/include >> arch.make && \
    make siesta && \
    mkdir ../Obj && \
    cp siesta ../Obj/

Collection

• Name: keceli/mpi_benchmark
• License: None

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