From 0c0ee708572445b5d34c78cefa49df58782e3d29 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Fri, 1 Dec 2023 09:48:44 -0500 Subject: [PATCH] Integrate libTorch CMake recipe into GROMACS main --- .../gmxManageColvars.cmake.diff | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff b/gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff index 06661d725..f3932a01e 100644 --- a/gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff +++ b/gromacs/gromacs-mdmodules/gmxManageColvars.cmake.diff @@ -1,15 +1,24 @@ -diff --git a/gromacs/gromacs-mdmodules/cmake/gmxManageColvars.cmake b/gromacs/gromacs-mdmodules/cmake/gmxManageColvars.cmake -index 90778221..645b23b5 100644 +diff --git a/cmake/gmxManageColvars.cmake b/cmake/gmxManageColvars.cmake +index 9077822166..9a6ed2564d 100644 --- a/cmake/gmxManageColvars.cmake +++ b/cmake/gmxManageColvars.cmake -@@ -54,6 +54,11 @@ function(gmx_manage_colvars) +@@ -54,6 +54,20 @@ function(gmx_manage_colvars) target_sources(colvars INTERFACE $) target_include_directories(colvars SYSTEM INTERFACE $) - + + if(GMX_OPENMP) + target_compile_options(colvars_objlib PRIVATE ${OpenMP_CXX_FLAGS}) + target_link_libraries(colvars_objlib PRIVATE OpenMP::OpenMP_CXX) + endif() ++ ++ find_package(Torch) ++ if (Torch_FOUND) ++ set_property(TARGET colvars PROPERTY CXX_STANDARD 17) ++ target_compile_definitions(colvars PRIVATE -DTORCH) ++ target_compile_options(colvars PRIVATE ${CMAKE_CXX_FLAGS} ${TORCH_CXX_FLAGS}) ++ target_include_directories(colvars PRIVATE ${TORCH_INCLUDE_DIRS}) ++ target_link_libraries(libgromacs PRIVATE "${TORCH_LIBRARIES}") ++ endif() + else() # Create a dummy link target so the calling code doesn't need to know