diff --git a/src/metatensor/README.md b/src/metatensor/README.md index 4c636371e2..c21bc6185b 100644 --- a/src/metatensor/README.md +++ b/src/metatensor/README.md @@ -14,6 +14,8 @@ TORCH_PREFIX=../../.. TORCH_CMAKE_PREFIX=$(python -c "import torch; print(torch.utils.cmake_prefix_path)") TORCH_PREFIX=$(cd "$TORCH_CMAKE_PREFIX/../.." && pwd) +TORCH_INCLUDES="-I$TORCH_PREFIX/include -I$TORCH_PREFIX/include/torch/csrc/api/include" + # patch a bug from torch's MKL detection cd ./src/metatensor/patch-torch.sh "$TORCH_PREFIX" @@ -30,7 +32,7 @@ METATENSOR_PREFIX=<...> METATENSOR_TORCH_PREFIX="$METATENSOR_PREFIX" -git clone https://github.com/lab-cosmo/metatensor --tag metatensor-torch-v0.3.0 +git clone https://github.com/lab-cosmo/metatensor --branch=metatensor-torch-v0.3.0 cd metatensor mkdir build && cd build @@ -59,10 +61,18 @@ METATENSOR_TORCH_PREFIX=$(cd "$METATENSOR_TORCH_CMAKE_PREFIX/../.." && pwd) ```bash cd -# configure with metatensor +# configure PLUMED with metatensor +./configure --enable-libtorch --enable-metatensor --enable-modules=+metatensor \ + LDFLAGS="-L$TORCH_PREFIX/lib -L$METATENSOR_PREFIX/lib -L$METATENSOR_TORCH_PREFIX/lib" \ + CPPFLAGS="$TORCH_INCLUDES -I$METATENSOR_PREFIX/include -I$METATENSOR_TORCH_PREFIX/include" + +# If you are on Linux and use a pip-installed version of libtorch, or the +# pre-cxx11-ABI build of libtorch, you'll need to add "-D_GLIBCXX_USE_CXX11_ABI=0" +# to the compilation flags: ./configure --enable-libtorch --enable-metatensor --enable-modules=+metatensor \ LDFLAGS="-L$TORCH_PREFIX/lib -L$METATENSOR_PREFIX/lib -L$METATENSOR_TORCH_PREFIX/lib" \ - CPPFLAGS="-I$TORCH_PREFIX/include -I$TORCH_PREFIX/include/torch/csrc/api/include -I$METATENSOR_PREFIX/include -I$METATENSOR_TORCH_PREFIX/include" + CPPFLAGS="$TORCH_INCLUDES -I$METATENSOR_PREFIX/include -I$METATENSOR_TORCH_PREFIX/include" \ + CXXFLAGS="-D_GLIBCXX_USE_CXX11_ABI=0" make -j && make install ```