diff --git a/devel-tools/compile-gromacs.sh b/devel-tools/compile-gromacs.sh index 358dd30c4..37f9e4364 100755 --- a/devel-tools/compile-gromacs.sh +++ b/devel-tools/compile-gromacs.sh @@ -74,6 +74,10 @@ compile_gromacs_target() { fi fi + if [ -d "/opt/libtorch" ] ; then + GMX_BUILD_OPTS+=(-DGMX_NNPOT=TORCH -DTorch_DIR=/opt/libtorch/share/cmake/Torch) + fi + # When on GitHub Actions, build the tests as well if [ -n "${GITHUB_ACTION}" ] ; then export GROMACS_BUILD_TESTS=1