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Singularity recipe for QuantumEspresso using GCC, Intel MPI & MKL (Docker base)
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| Bootstrap: docker | |
| From: centos:7.5.1804 | |
| %post | |
| yum-config-manager --add-repo https://yum.repos.intel.com/setup/intelproducts.repo | |
| rpm --import https://yum.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2019.PUB | |
| yum -y update | |
| yum -y install intel-mkl intel-mpi | |
| yum -y install wget make which gcc gcc-gfortran | |
| wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-qe-6.3.tar.gz | |
| tar -xvzf q-e-qe-6.3.tar.gz | |
| rm q-e-qe-6.3.tar.gz | |
| cd q-e-qe-6.3/ | |
| export MANPATH=/opt/intel/impi/2018.4.274/linux/mpi/man | |
| source /opt/intel/mkl/bin/mklvars.sh intel64 | |
| source /opt/intel/impi/2018.4.274/intel64/bin/mpivars.sh | |
| ./configure | |
| make all | |
| %runscript | |
| . /opt/intel/mkl/bin/mklvars.sh intel64 | |
| . /opt/intel/impi/2018.4.274/intel64/bin/mpivars.sh | |
| export PATH=/q-e-qe-6.3/bin:$PATH | |
| $@ |
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The component:
export MANPATH=/opt/intel/impi/2018.4.274/linux/mpi/manis required due to a bug (typo) in thempivars.shfile - settingMANPATHbefore running avoids the branch with the typo, and so avoids the error.