diff --git a/g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb b/g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb index 273a4ac9..2cc82d43 100644 --- a/g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb +++ b/g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb @@ -1,6 +1,6 @@ name = 'GROMACS' version = '5.1.4' -versionsuffix = '-hybrid-single-PLUMED' +versionsuffix = '-hybrid-single-PLUMED-test' homepage = 'http://www.gromacs.org' description = """GROMACS is a versatile package to perform molecular dynamics, @@ -12,22 +12,22 @@ toolchainopts = {'openmp': True, 'usempi': True} source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/'] sources = [SOURCELOWER_TAR_GZ] -preconfigopts = 'plumed patch -p &&' +preconfigopts = 'plumed patch -p -e gromacs-5.1.4 --shared &&' -configopts = ' -DGMX_GPU=OFF -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256' +configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON' + +builddependencies = [ + ('CMake', '3.5.2'), +] dependencies = [ - ('CMake', '3.7.2', '', ('dummy', '')), - ('libxml2', '2.9.2', '', ('dummy', '')), ('Boost', '1.61.0', '-serial'), - ('almost', '2.1.0'), - ('libmatheval', '1.1.8'), ('PLUMED', '2.3.0') ] -#sanity_check_paths = { -# 'files': ['bin/gmx_mpi'], -# 'dirs': [''], -#} +sanity_check_paths = { + 'files': ['bin/gmx_mpi'], + 'dirs': [''], +} moduleclass = 'bio' diff --git a/harmonization.sh b/harmonization.sh deleted file mode 100755 index 5f2aa412..00000000 --- a/harmonization.sh +++ /dev/null @@ -1,16 +0,0 @@ -# !/bin/bash - -echo "" -echo "Harmonization easyconfig" -cd /apps/easybuild -cd easyconfigs-it4i -echo -n "== easyconfigs-it4i [" -git pull --rebase >/dev/null 2>/dev/null && echo "OK]" || echo "FALSE]" -echo -n "== easyconfigs-master [" -cd ../easyconfigs-master -git pull --rebase >/dev/null 2>/dev/null && echo "OK]" || echo "FALSE]" -cd ../easyconfigs-develop -echo -n "== easyconfigs-develop [" -git pull --rebase >/dev/null 2>/dev/null && echo "OK]" || echo "FALSE]" -cd .. -echo ""