diff --git a/MPI/gromacs/2016/variants b/MPI/gromacs/2016/variants new file mode 100644 index 0000000..7b9fec9 --- /dev/null +++ b/MPI/gromacs/2016/variants @@ -0,0 +1 @@ +gromacs/2016.4 unstable gcc/5.4.0 openmpi/1.10.4 b:cmake/3.6.3 diff --git a/MPI/gromacs/4/variants b/MPI/gromacs/4/variants new file mode 100644 index 0000000..6316eb9 --- /dev/null +++ b/MPI/gromacs/4/variants @@ -0,0 +1 @@ +gromacs/4.6.7 unstable gcc/4.8.4 openmpi/1.8.4 diff --git a/MPI/gromacs/5/variants b/MPI/gromacs/5/variants new file mode 100644 index 0000000..6c972ea --- /dev/null +++ b/MPI/gromacs/5/variants @@ -0,0 +1,3 @@ +gromacs/5.0.4 unstable gcc/4.8.4 openmpi/1.8.4 +gromacs/5.0.5 unstable gcc/4.9.2 openmpi/1.8.4 +gromacs/5.1.2 unstable gcc/4.9.3 openmpi/1.10.0 diff --git a/MPI/gromacs/build b/MPI/gromacs/build index d97f124..78bfb81 100755 --- a/MPI/gromacs/build +++ b/MPI/gromacs/build @@ -1,20 +1,20 @@ #!/usr/bin/env modbuild +SOURCE_URL="http://ftp.gromacs.org/pub/$P/$P-$V.tar.gz" + pbuild::configure() { cmake \ -DCMAKE_INSTALL_PREFIX="${PREFIX}" \ -DCMAKE_BUILD_TYPE=RELEASE \ -DGMX_MPI=on \ -DGMX_GPU=off \ + -DGMX_SIMD=SSE2 \ -DGMX_BUILD_OWN_FFTW=on \ "${MODULE_SRCDIR}" \ || exit 1 } - pbuild::add_to_group 'MPI' -pbuild::set_runtime_dependencies "${COMPILER}" "${MPI}" -pbuild::set_build_dependencies "${COMPILER}" "${MPI}" cmake pbuild::set_docfiles \ AUTHORS \ COPYING \