From 0481a1dc627906d8207362bd03b9065b379ae885 Mon Sep 17 00:00:00 2001 From: Gareth Aneurin Tribello Date: Fri, 26 Apr 2024 10:33:03 +0100 Subject: [PATCH] Added commands to github workflow to ensure that metatensor is installed so that we can run tests with this code --- .github/workflows/linuxWF.yml | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml index fd81f4b9ae..26eb702a2d 100644 --- a/.github/workflows/linuxWF.yml +++ b/.github/workflows/linuxWF.yml @@ -97,6 +97,24 @@ jobs: echo "CPATH=$PWD/libtorch/include/torch/csrc/api/include/:$PWD/libtorch/include/:$PWD/libtorch/include/torch:$CPATH" >> $GITHUB_ENV echo "INCLUDE=$PWD/libtorch/include/torch/csrc/api/include/:$PWD/libtorch/include/:$PWD/libtorch/include/torch:$INCLUDE" >> $GITHUB_ENV echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-libtorch" >> $GITHUB_ENV + - name: Install metatensor + if: ${{ ! contains( matrix.variant, '-debug-' ) }} # metatensor is not compiled with GLIBCXX_DEBUG + run: | + pip install "metatensor-torch ==0.4.0" + pip install metatensor-operations metatensor-learn + echo "TORCH_CMAKE_PREFIX=$(python -c \"import torch; print(torch.utils.cmake_prefix_path)\")" >> $GITHUB_ENV + echo "TORCH_PREFIX=$(cd \"$TORCH_CMAKE_PREFIX/../..\" && pwd)" >> $GITHUB_ENV + echo "METATENSOR_CMAKE_PREFIX=$(python -c \"import metatensor; print(metatensor.utils.cmake_prefix_path)\")" >> $GITHUB_ENV + echo "METATENSOR_PREFIX=$(cd \"$METATENSOR_CMAKE_PREFIX/../..\" && pwd)" >> $GITHUB_ENV + echo "METATENSOR_TORCH_CMAKE_PREFIX=$(python -c \"import metatensor.torch; print(metatensor.torch.utils.cmake_prefix_path)\")" >> $GITHUB_ENV + echo "METATENSOR_TORCH_PREFIX=$(cd \"$METATENSOR_TORCH_CMAKE_PREFIX/../..\" && pwd)" >> $GITHUB_ENV + echo "TORCH_CPPFLAGS=\"-D_GLIBCXX_USE_CXX11_ABI=0\"" >> $GITHUB_ENV + echo "TORCH_INCLUDES=\"-I$TORCH_PREFIX/include -I$TORCH_PREFIX/include/torch/csrc/api/include\"" >> $GITHUB_ENV + echo "CPPFLAGS=\"$TORCH_INCLUDES $TORCH_CPPFLAGS -I$METATENSOR_PREFIX/include -I$METATENSOR_TORCH_PREFIX/include $CPPFLAGS\"" >> $GITHUB_ENV + echo "LDFLAGS=\"-L$TORCH_PREFIX/lib -L$METATENSOR_PREFIX/lib -L$METATENSOR_TORCH_PREFIX/lib $LDFLAGS\"" >> $GITHUB_ENV + echo "LDFLAGS=\"$LDFLAGS -Wl,-rpath,$TORCH_PREFIX/lib\"" >> $GITHUB_ENV + echo "LDFLAGS=\"$LDFLAGS -Wl,-rpath,$METATENSOR_PREFIX/lib -Wl,-rpath,$METATENSOR_TORCH_PREFIX/lib\"" >> $GITHUB_ENV + echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-libtorch --enable-metatensor" >> $GITHUB_ENV - name: Install Doxygen if: contains( matrix.variant, '-doc-' ) run: |