anchor.diff:      make install    
                   
   RUN git clone https://github.com/gnina/gnina.git; \
  -    cd gnina; git checkout v1.0; mkdir build; cd build; \
  +    cd gnina; \
  +    git checkout v1.0.1; \
  +     mkdir build; cd build; \
       cmake .. -DAtlas_CBLAS_LIBRARY=/usr/lib64/libopenblas.a  -DBUILD_SHARED_LIBS=OFF -DBoost_INCLUDE_DIR=/usr/include/boost169/ \
       -DPYTHON_EXECUTABLE=/usr/bin/python3 -DBOOST_LIBRARYDIR=/usr/lib64/boost169/ -DHAVE_PYTHON=0 -DBUILD_python=OFF \
       -DLIBMOLGRID_LIBRARY=/usr/local/lib/libmolgrid.a -DCUDA_ARCH_NAME=All ; \
  
positive.code: 
  
  # set up acceptable cmake version
  RUN wget https://github.com/Kitware/CMake/releases/download/v3.16.0-rc4/cmake-3.16.0-rc4-Linux-x86_64.tar.gz
  RUN tar xzf cmake-3.16.0-rc4-Linux-x86_64.tar.gz
  RUN cp cmake-3.16.0-rc4-Linux-x86_64/bin/* /usr/local/bin
  RUN cp -r cmake-3.16.0-rc4-Linux-x86_64/share/cmake-3.16 /usr/local/share/
  
  # set up eigen
  RUN wget https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz
  
negative.code: 
  # build and install openbabel
  # Need to be new enough to include this fix: https://github.com/openbabel/openbabel/pull/2328
  # todo: change to release version once a release exists with this fixes
  RUN git clone https://github.com/openbabel/openbabel.git; \
      cd openbabel; \
      sed 's/set(OpenBabel3_INCLUDE_DIRS "")/set(OpenBabel3_INCLUDE_DIRS "@PACKAGE_OpenBabel3_INCLUDE_DIRS@")/' OpenBabel3Config.cmake.in -i ; \
      mkdir build; cd build;  \
      cmake -DPTHREAD_LIBRARY=/lib64/libpthread.a  -DBUILD_SHARED=OFF -DPYTHON_BINDINGS=OFF  -DWITH_COORDGEN=0 -DWITH_MAEPARSER=0 -DRUN_SWIG=OFF -DCMAKE_CXX_FLAGS="-std=c++14 -fPIC" -DCMAKE_CXX_COMPILER=/usr/bin/g++ -DCMAKE_C_COMPILER=/usr/bin/gcc ..;  \
      make -j8; make install
  