cmake.sh

# Required dependencies:
#   OpenBabel3
#   protobuf-devel
#   boost-devel
#   openblas-devel
#   python3-devel
#   zlib-devel
#   jsoncpp-devel
#
# Debian dependencies:
#   zlib1g-dev libopenblas-dev libprotobuf-dev libboost-all-dev python3-dev
#   libjsoncpp-dev python3-numpy-dev libopenbabel-dev libopenbabel7
#   python3-openbabel openbabel python3-rdkit librdkit-dev
#
# Remove all unneeded compiler packages as libmolgrid seems to pick up on gcc-13
# for unknown reasons
#
# Change URL in CMakeLists.txt to point to libtorch compatible with CUDA
#
# Using gcc-15 and nvcc
#   had to comment out lines 629 and 653 in /home/user/hloeffler/usr/cuda-13.0/targets/x86_64-linux/include/crt/math_functions.h
#
# Dependency libmolgrid which is automatically downloaded
#   remove template IDs in
#     libmolgrid-prefix/src/libmolgrid/include/libmolgrid/grid.h (l 303) and 
#     libmolgrid-prefix/src/libmolgrid/include/libmolgrid/managed_grid.h (ls. 537, 607)
#   prevent recompilation of libmolgrid and thus all of gnina:
#     comment out line 145 in CMakeFiles/libmolgrid.dir/build.make afer first successful build
#
# Remove -Werror in libmolgrid-prefix/src/libmolgrid/CMakeLists.txt
# libmolgrid seems to require Python bindings
#
export CUDA_HOME=/home/user/hloeffler/usr/cuda-13.0
export PATH=${CUDA_HOME}/bin:$PATH

cmake .. \
    -DCUDA_TOOLKIT_ROOT_DIR=${CUDA_HOME} \
    -DCUDA_HOST_COMPILER=/usr/bin/gcc-15 \
    -DCMAKE_CUDA_COMPILER=/home/user/hloeffler/usr/cuda-13.0/bin/nvcc \
    -DUSE_STATIC_MKL=ON \
    -DBUILD_SHARED_LIBS=OFF \
    -DCAFFE2_STATIC_LINK_CUDA=ON \
    -DUSE_STATIC_CUDNN=ON \
    -DCMAKE_CUDA_ARCHITECTURES="120" \
    -DTORCH_CUDA_ARCH_LIST="12.0" \
    -DCMAKE_CXX_FLAGS="-Wno-maybe-uninitialized"

#   -DBLAS=OpenBLAS \
#   -DBUILD_PYTHON=OFF \
#   -DUSE_STATIC_NCCL=ON \
#   -DUSE_TENSORPIPE=OFF \
#   -DUSE_MKLDNN=ON \