Scripts for Champ
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15162c435b
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.gitignore
vendored
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.gitignore
vendored
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*.sif
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*/*/
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131
Champ/champ.def
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Champ/champ.def
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BootStrap: docker
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From: ubuntu:22.04
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%labels
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Author scemama@irsamc.ups-tlse.fr
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%help
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Container for running CHAMP.
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%environment
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export LANG="C"
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export LANGUAGE=$LANG
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export LC_ALL=$LANG
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%files
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champ.def /opt/install/champ.def
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../lib/install_champ.sh /opt/install/install_champ.sh
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../lib/install_qmckl.sh /opt/install/install_qmckl.sh
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../lib/install_trexio.sh /opt/install/install_trexio.sh
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../lib/install_trexio_python.sh /opt/install/install_trexio_python.sh
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../lib/install_oneapi.sh /opt/install/install_oneapi.sh
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%setup
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# mkdir -p ${APPTAINER_ROOTFS}/opt/install
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# cp champ.def ${APPTAINER_ROOTFS}/opt/install/champ.def
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%post
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cd /opt/install
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./setup_image.sh
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./install_oneapi.sh
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# Install dependencies
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# --------------------
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apt install -y cmake python3 python3-pip git \
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make m4 mlocate autotools-dev pkg-config \
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libhdf5-dev \
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bash vim emacs-nox
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ln -s /usr/bin/python3 /usr/bin/python
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# Install TREXIO
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# --------------
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cd /opt
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wget https://github.com/TREX-CoE/trexio/releases/download/v2.4.2/trexio-2.4.2.tar.gz
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tar -zxvf trexio-2.4.2.tar.gz
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cd trexio-2.4.2
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./configure --prefix=/usr
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make -j 8
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make -j 8 check
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make install
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cd ..
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rm -rf trexio-2.4.2 trexio-2.4.2.tar.gz
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pip install trexio
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# Install QMCkl
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# -------------
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cflags="-Ofast -g -qmkl=sequential -ftz -fma -march=core-avx2"
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fcflags="-Ofast -g -qmkl=sequential -ftz -fma -march=core-avx2 -ip"
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wget https://github.com/TREX-CoE/qmckl/releases/download/v1.0.0/qmckl-1.0.0.tar.gz
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tar -zxvf qmckl-1.0.0.tar.gz
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cd qmckl-1.0.0
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mkdir _build_sequential
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cd _build_sequential
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../configure --prefix=/usr --disable-python --disable-doc --enable-hpc --without-openmp \
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CFLAGS="$cflags" FCFLAGS="$fcflags"
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make -j 8
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make -j 8 check
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# make install
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/usr/bin/install -c src/.libs/libqmckl.so.0.0.0 /usr/lib/libqmckl-sequential.so.0.0.0
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(cd /usr/lib \
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&& { ln -s -f libqmckl-sequential.so.0.0.0 libqmckl-sequential.so.0 \
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|| { rm -f libqmckl-sequential.so.0 \
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&& ln -s libqmckl-sequential.so.0.0.0 libqmckl-sequential.so.0; }; })
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(cd /usr/lib \
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&& { ln -s -f libqmckl-sequential.so.0.0.0 libqmckl-sequential.so \
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|| { rm -f libqmckl-sequential.so \
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&& ln -s libqmckl-sequential.so.0.0.0 libqmckl-sequential.so; }; })
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/usr/bin/install -c src/.libs/libqmckl.lai /usr/lib/libqmckl-sequential.la
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sed -i "s/libqmckl/libqmckl-sequential/g" /usr/lib/libqmckl-sequential.la
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/usr/bin/install -c src/.libs/libqmckl.a /usr/lib/libqmckl-sequential.a
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chmod 644 /usr/lib/libqmckl-sequential.a
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ranlib /usr/lib/libqmckl-sequential.a
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cd ..
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mkdir _build_parallel
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cd _build_parallel
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../configure --prefix=/usr --disable-python --disable-doc --enable-hpc --with-openmp \
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CFLAGS="$cflags" FCFLAGS="$fcflags"
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make -j 8
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make -j 8 check
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make install
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cd ..
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cd ..
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rm -rf qmckl-1.0.0 qmckl-1.0.0.tar.gz
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# CHAMP
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# -----
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git clone --depth=1 https://github.com/filippi-claudia/champ.git
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cd champ
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cmake -S. -Bbuild \
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-DCMAKE_Fortran_COMPILER="mpiifort" \
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-DENABLE_TREXIO=ON \
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-DENABLE_QMCKL=ON
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cmake --build build -j 8
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# Clean up
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# --------
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rm -rf compile-* docs tests build lib
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apt remove -y intel-oneapi-compiler-dpcpp-cpp \
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intel-oneapi-compiler-fortran \
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intel-oneapi-mpi-devel \
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wget git gcc gfortran
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apt autoremove -y
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apt purge -y --auto-remove
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rm -rf /var/lib/apt/lists/*
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10
Champ/environment.sh
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10
Champ/environment.sh
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export LANG="C"
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export LANGUAGE=$LANG
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export LC_ALL=$LANG
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export DEBIAN_FRONTEND=noninteractive
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source /opt/intel/oneapi/setvars.sh
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export FC=ifort
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export CC=icx
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37
lib/install_champ.sh
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lib/install_champ.sh
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#!/bin/bash
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source environment.sh
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cd /opt
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# Install dependencies
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# --------------------
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apt install -y cmake python3 git \
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make m4 mlocate autotools-dev pkg-config \
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vim emacs-nox
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ln -s /usr/bin/python3 /usr/bin/python
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git clone --depth=1 https://github.com/filippi-claudia/champ.git
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cd champ
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cmake -S. -Bbuild \
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-DCMAKE_Fortran_COMPILER="mpiifort" \
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-DENABLE_TREXIO=ON \
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-DENABLE_QMCKL=ON
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cmake --build build -j 8
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# Clean up
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# --------
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rm -rf compile-* docs tests build lib
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apt remove -y intel-oneapi-compiler-dpcpp-cpp \
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intel-oneapi-compiler-fortran \
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intel-oneapi-mpi-devel \
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wget git gcc gfortran
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apt autoremove -y
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apt purge -y --auto-remove
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rm -rf /var/lib/apt/lists/*
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31
lib/install_oneapi.sh
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lib/install_oneapi.sh
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#!/bin/bash
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source environment.sh
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cd /opt
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apt install -y wget pgpgpg
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wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \
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| gpg --dearmor \
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| tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
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echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" \
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| tee /etc/apt/sources.list.d/oneAPI.list
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apt update
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#apt install -y libmkl-rt
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apt install -y intel-oneapi-compiler-fortran \
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intel-oneapi-compiler-fortran-runtime \
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intel-oneapi-compiler-dpcpp-cpp \
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intel-oneapi-compiler-dpcpp-cpp-runtime \
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intel-oneapi-openmp \
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intel-oneapi-mpi \
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intel-oneapi-mpi-devel \
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intel-oneapi-mkl-classic
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ln -s /opt/intel/oneapi/compiler/latest/bin/ifort.cfg /opt/ifort.cfg
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ln -s /opt/intel/oneapi/compiler/latest/bin/icx.cfg /opt/icx.cfg
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echo "-diag-disable=10448" > /opt/ifort.cfg
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lib/install_qmckl.sh
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lib/install_qmckl.sh
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#!/bin/bash
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source environment.sh
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cd /opt
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apt install -y wget make pkg-config
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which icx \
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&& export CC=icx \
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|| (apt install -y gcc libmkl-rt ; \
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cp /lib/x86_64-linux-gnu/libblas.so.3 /lib/x86_64-linux-gnu/libblas.so; \
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cp /lib/x86_64-linux-gnu/liblapack.so.3 /lib/x86_64-linux-gnu/liblapack.so)
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which ifort \
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&& export FC=ifort \
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|| apt install -y gfortran
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if [ $CC = icx ] ; then
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export CFLAGS="-Ofast -g -qmkl=sequential -ftz -fma -march=core-avx2"
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export FCFLAGS="-Ofast -g -qmkl=sequential -ftz -fma -march=core-avx2 -ip"
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else
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export CFLAGS="-Ofast -g -march=core-avx2"
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export FCFLAGS="-Ofast -g -march=core-avx2"
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fi
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wget https://github.com/TREX-CoE/qmckl/releases/download/v1.0.0/qmckl-1.0.0.tar.gz
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tar -zxvf qmckl-1.0.0.tar.gz
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cd qmckl-1.0.0
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mkdir _build_sequential
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cd _build_sequential
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../configure --prefix=/usr --disable-python --disable-doc --enable-hpc --without-openmp
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make -j 8
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make -j 8 check
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# make install
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/usr/bin/install -c src/.libs/libqmckl.so.0.0.0 /usr/lib/libqmckl-sequential.so.0.0.0
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(cd /usr/lib \
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&& { ln -s -f libqmckl-sequential.so.0.0.0 libqmckl-sequential.so.0 \
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|| { rm -f libqmckl-sequential.so.0 \
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&& ln -s libqmckl-sequential.so.0.0.0 libqmckl-sequential.so.0; }; })
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(cd /usr/lib \
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&& { ln -s -f libqmckl-sequential.so.0.0.0 libqmckl-sequential.so \
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|| { rm -f libqmckl-sequential.so \
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&& ln -s libqmckl-sequential.so.0.0.0 libqmckl-sequential.so; }; })
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/usr/bin/install -c src/.libs/libqmckl.lai /usr/lib/libqmckl-sequential.la
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sed -i "s/libqmckl/libqmckl-sequential/g" /usr/lib/libqmckl-sequential.la
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/usr/bin/install -c src/.libs/libqmckl.a /usr/lib/libqmckl-sequential.a
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chmod 644 /usr/lib/libqmckl-sequential.a
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ranlib /usr/lib/libqmckl-sequential.a
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cd ..
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mkdir _build_parallel
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cd _build_parallel
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../configure --prefix=/usr --disable-python --disable-doc --enable-hpc --with-openmp
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make -j 8
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make -j 8 check
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make install
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cd ..
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cd ..
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rm -rf qmckl-1.0.0 qmckl-1.0.0.tar.gz
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lib/install_trexio.sh
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lib/install_trexio.sh
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#!/bin/bash
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source environment.sh
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cd /opt
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apt install -y wget libhdf5-dev make
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[ -z $CC ] && apt install -y gcc
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[ -z $FC ] && apt install -y gfortran
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wget https://github.com/TREX-CoE/trexio/releases/download/v2.4.2/trexio-2.4.2.tar.gz
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tar -zxvf trexio-2.4.2.tar.gz
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cd trexio-2.4.2
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./configure --prefix=/usr
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make -j 8
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make -j 8 check
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make install
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cd ..
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rm -rf trexio-2.4.2 trexio-2.4.2.tar.gz
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lib/install_trexio_python.sh
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lib/install_trexio_python.sh
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#!/bin/bash
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source environment.sh
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cd /opt
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apt install -y python3 python3-pip git
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pip install trexio
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git clone --depth=1 https://github.com/TREX-CoE/trexio_tools.git
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cd trexio_tools
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pip install .
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lib/setup_image.sh
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lib/setup_image.sh
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# Setup
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# -----
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ln -snf /usr/share/zoneinfo/Europe/Paris /etc/localtime
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export LANG="C"
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export LANGUAGE=$LANG
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export LC_ALL=$LANG
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export DEBIAN_FRONTEND=noninteractive
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apt update
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apt install -y bash
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33
oneapi.def
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33
oneapi.def
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BootStrap: docker
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From: ubuntu:22.04
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%post
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#!/bin/bash
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# Setup
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# -----
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apt_args="-y"
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ln -snf /usr/share/zoneinfo/Europe/Paris /etc/localtime
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export LANG="C"
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export LANGUAGE=$LANG
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export LC_ALL=$LANG
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export DEBIAN_FRONTEND=noninteractive
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apt update
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apt install -y wget pgpgpg
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wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \
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| gpg --dearmor \
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| tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
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echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" \
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| tee /etc/apt/sources.list.d/oneAPI.list
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apt update
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apt install -y libmkl-rt
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apt install -y intel-oneapi-compiler-fortran intel-oneapi-compiler-dpcpp-cpp
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apt install -y bash vim
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