QDO and units issues #22
Workflow file for this run
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| name: Makefile-ifx-CI | |
| on: | |
| push: | |
| branches: [ "master" ] | |
| pull_request: | |
| branches: [ "master" ] | |
| workflow_dispatch: | |
| jobs: | |
| build: | |
| name: Compiles and Tests Lowdin (with ifx) | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Compile and install dependencies | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get -y install wget git build-essential libgsl0-dev autotools-dev automake libtool gawk libeigen3-dev libgmp-dev libboost-all-dev gpg-agent gnuplot | |
| wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null | |
| echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list | |
| sudo apt-get -y update | |
| sudo apt-get -y install intel-oneapi-mkl-devel intel-oneapi-compiler-dpcpp-cpp intel-oneapi-compiler-fortran | |
| source /opt/intel/oneapi/setvars.sh | |
| # Define ENV Variables | |
| export WORKDIR=$PWD/dependencies | |
| export PATH=$PATH:$WORKDIR/bin | |
| export C_INCLUDE_PATH=$C_INCLUDE_PATH:$WORKDIR/include:$WORKDIR/include/libint2:/usr/include/eigen3 | |
| export CPLUS_INCLUDE_PATH=$CPLUS_INCLUDE_PATH:$WORKDIR/include:$WORKDIR/include/libint2:/usr/include/eigen3 | |
| export LIBRARY_PATH=$LIBRARY_PATH:$WORKDIR/lib | |
| export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$WORKDIR/lib | |
| # Create work directories | |
| mkdir $WORKDIR | |
| mkdir $WORKDIR/bin | |
| mkdir $WORKDIR/lib | |
| cd $WORKDIR | |
| # Get libint | |
| wget 'https://www.dropbox.com/scl/fi/26203zd6zmw2eb33ckuqk/libint-master-ifort-MAR2025.tgz?rlkey=qskf0l0so66d42h8925hwb0ot&st=wlnhlfd6&dl=0' | |
| mv 'libint-master-ifort-MAR2025.tgz?rlkey=qskf0l0so66d42h8925hwb0ot&st=wlnhlfd6&dl=0' libint-master-ifort-MAR2025.tgz | |
| tar xzvf libint-master-ifort-MAR2025.tgz | |
| cd .. | |
| # # Build libint2 | |
| # git clone https://github.com/evaleev/libint.git | |
| # cd libint | |
| # git checkout 668b10c4bdca5876984058742d4212675eb93f3f | |
| # ./autogen.sh | |
| # mkdir ../libint2 | |
| # cd ../libint2 | |
| # export CC=icc | |
| # export CXX=icpc | |
| # export CXXFLAGS="-std=c++11 -Wno-enum-compare -qopenmp" | |
| # export CPPFLAGS='-I/usr/include/eigen3' | |
| # ../libint/configure --prefix=$WORKDIR --with-max-am=6 --enable-g12=4 --with-g12-max-am=4 --with-cxxgen-optflags | |
| # make -j 4 | |
| # make install | |
| # cd .. | |
| # # Build libint1 | |
| # cd libint | |
| # git checkout v1 | |
| # aclocal -I lib/autoconf | |
| # autoconf | |
| # export CC=icc | |
| # export CXX=icpc | |
| # export CXXFLAGS="-std=c++11 -Wno-enum-compare -qopenmp" | |
| # ./configure --prefix=$WORKDIR | |
| # make -j 4 | |
| # make install | |
| # make clean | |
| # make distclean | |
| # cd .. | |
| # Get libxc | |
| cd $WORKDIR | |
| wget 'https://www.dropbox.com/scl/fi/wdxgk1n3gh6qn0vsjjyky/libxc-master-ifort-MAR2025.tgz?rlkey=aj62ovsg3v7n4pjy4ufyx4bxe&st=jfbkdtai&dl=0' | |
| mv 'libxc-master-ifort-MAR2025.tgz?rlkey=aj62ovsg3v7n4pjy4ufyx4bxe&st=jfbkdtai&dl=0' libxc-master-ifort-MAR2025.tgz | |
| tar xzvf libxc-master-ifort-MAR2025.tgz | |
| cd .. | |
| # Build libxc | |
| # git clone https://gitlab.com/libxc/libxc.git | |
| # cd libxc | |
| # git checkout 4bd0e1e36347c6d0a4e378a2c8d891ae43f8c951 | |
| # autoreconf -i | |
| # ./configure --enable-shared --prefix=$WORKDIR | |
| # make -j 4 | |
| # make install | |
| # cd .. | |
| # Get erkale - save some compilation time | |
| wget 'https://www.dropbox.com/scl/fi/rrboefmyu04wse1s57n3o/erkaleStaticForLowdin.tgz?rlkey=3jdaw8ad4o9uuyihzz5oojwvi&st=ehh2umyk&dl=0' | |
| mv 'erkaleStaticForLowdin.tgz?rlkey=3jdaw8ad4o9uuyihzz5oojwvi&st=ehh2umyk&dl=0' erkaleStaticForLowdin.tgz | |
| tar xzvf erkaleStaticForLowdin.tgz | |
| # Configure Lowdin | |
| ./configure -f "ifx" -o 2 -p $WORKDIR/bin -s /tmp | |
| # Build Lowdin | |
| make -j 4 | |
| # Install Lowdin | |
| make install | |
| # Run Tests | |
| make test | |