Merge pull request #148 from efposadac/noci-direct #130
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: Makefile CI | |
| on: | |
| push: | |
| branches: [ "master", "apmo-nc-2", "apmo-nc-3" ] | |
| pull_request: | |
| branches: [ "master", "apmo-nc-2", "apmo-nc-3" ] | |
| workflow_dispatch: | |
| jobs: | |
| build: | |
| name: Compiles and Tests Lowdin | |
| 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 liblapack-dev libblas-dev libgsl0-dev autotools-dev automake libtool gfortran gawk libeigen3-dev libgmp-dev libboost-all-dev libopenblas-dev gnuplot | |
| # 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 $WORKDIR | |
| # Get libint | |
| # wget https://www.dropbox.com/s/f34pbzmvcoms000/libint2.0-beta-codeship.tgz # minimal G12, fPIC, old distro | |
| # wget https://www.dropbox.com/s/0e6ov2fxo7pdafb/libint2.0-beta-full.tgz # full G12, no fPIC, new distro | |
| # wget https://www.dropbox.com/s/tzmqzt3n0trpayf/libint2.0-beta.tgz # minimal G12, fPIC, new distro | |
| wget https://www.dropbox.com/s/d3d44j238lkfwcr/libint-master-SEP052019.tgz # minimal (default am), G12, fPIC, new distro, gcc 9.1.0, Linux Kernel 5.2.9, libint2 commit 668b10c4bdca5876984058742d4212675eb93f3f | |
| tar xzvf libint-master-SEP052019.tgz | |
| cd .. | |
| # # Build libint2 | |
| # git clone https://github.com/evaleev/libint.git | |
| # cd libint | |
| # git checkout 668b10c4bdca5876984058742d4212675eb93f3f | |
| # ./autogen.sh | |
| # mkdir ../libint2 | |
| # cd ../libint2 | |
| # export CC=gcc | |
| # export CXX=g++ | |
| # export CXXFLAGS="-std=c++11 -Wno-enum-compare -fopenmp" | |
| # export CPPFLAGS='-I/usr/include/eigen3' | |
| # ../libint/configure --prefix=$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 | |
| # ./configure --prefix=$WORKDIR | |
| # make -j 4 | |
| # make install | |
| # make clean | |
| # make distclean | |
| # cd .. | |
| # Get libxc | |
| cd $WORKDIR | |
| wget https://www.dropbox.com/s/6cja3zzhl1cq46i/libxc-master-MAY242023.tgz # default options,libxc commit 4bd0e1e36347c6d0a4e378a2c8d891ae43f8c951 | |
| tar xzvf libxc-master-MAY242023.tgz | |
| cd .. | |
| # Build libxc | |
| # git clone https://gitlab.com/libxc/libxc.git | |
| # cd libxc | |
| # git checkout 4bd0e1e36347c6d0a4e378a2c8d891ae43f8c951 | |
| # autoreconf -i | |
| # ./configure --enable-shared --prefix=$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 "gfortran" -o 2 -p $WORKDIR/bin -s /tmp -l "-lblas -llapack" | |
| # Build Lowdin | |
| make -j 4 | |
| # Install Lowdin | |
| make install | |
| # Run Tests | |
| make test | |