Added cleanup
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parent
97d2789951
commit
ac6ab1c548
103
Champ/champ.def
103
Champ/champ.def
@ -11,6 +11,7 @@ From: ubuntu:22.04
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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 OMP_NUM_THREADS=1
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%files
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champ.def /opt/install/champ.def
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@ -28,104 +29,14 @@ From: ubuntu:22.04
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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_trexio.sh
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./install_trexio_python.sh
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./install_qmckl.sh
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./install_champ.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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./cleanup_oneapi.sh
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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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8
lib/cleanup_oneapi.sh
Executable file
8
lib/cleanup_oneapi.sh
Executable file
@ -0,0 +1,8 @@
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#!/bin/bash
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apt remove -y \
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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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gcc gfortran
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@ -1,16 +1,14 @@
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#!/bin/bash
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source environment.sh
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cd /opt
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source environment.sh
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ln -s /usr/bin/python3 /usr/bin/python
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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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apt install -y cmake python3 git make
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git clone --depth=1 https://github.com/filippi-claudia/champ.git
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@ -22,16 +20,6 @@ cmake -S. -Bbuild \
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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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apt remove -y cmake git make
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@ -1,7 +1,7 @@
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#!/bin/bash
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source environment.sh
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cd /opt
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source environment.sh
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apt install -y wget pgpgpg
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@ -29,3 +29,5 @@ 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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apt remove -y wget pgpgpg
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@ -1,7 +1,7 @@
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#!/bin/bash
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source environment.sh
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cd /opt
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source environment.sh
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apt install -y wget make pkg-config
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@ -62,3 +62,4 @@ 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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apt remove -y wget make pkg-config gcc gfortran
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@ -1,7 +1,7 @@
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#!/bin/bash
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source environment.sh
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cd /opt
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source environment.sh
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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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@ -19,3 +19,4 @@ cd ..
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rm -rf trexio-2.4.2 trexio-2.4.2.tar.gz
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apt remove -y wget gcc gfortran
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@ -1,7 +1,7 @@
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#!/bin/bash
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source environment.sh
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cd /opt
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source environment.sh
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apt install -y python3 python3-pip git
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pip install trexio
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@ -10,3 +10,4 @@ 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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apt remove -y git python3-pip
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