132 lines
3.7 KiB
Modula-2
132 lines
3.7 KiB
Modula-2
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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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