makefile.yml

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