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Salomon && Anselm ... intel/2017.02

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Lukas Krupcik 2017-03-13 08:00:32 +01:00
parent e6e62b82f3
commit 4cadfde0d5
2 changed files with 11 additions and 27 deletions
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22
g/GROMACS/GROMACS-5.1.4-foss-2016a-hybrid-single-PLUMED.eb
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@ -1,6 +1,6 @@
name = 'GROMACS' name = 'GROMACS'
version = '5.1.4' version = '5.1.4'
versionsuffix = '-hybrid-single-PLUMED' versionsuffix = '-hybrid-single-PLUMED-test'
homepage = 'http://www.gromacs.org' homepage = 'http://www.gromacs.org'
description = """GROMACS is a versatile package to perform molecular dynamics, 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/'] source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
sources = [SOURCELOWER_TAR_GZ] 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 = [ dependencies = [
('CMake', '3.7.2', '', ('dummy', '')),
('libxml2', '2.9.2', '', ('dummy', '')),
('Boost', '1.61.0', '-serial'), ('Boost', '1.61.0', '-serial'),
('almost', '2.1.0'),
('libmatheval', '1.1.8'),
('PLUMED', '2.3.0') ('PLUMED', '2.3.0')
] ]
#sanity_check_paths = { sanity_check_paths = {
# 'files': ['bin/gmx_mpi'], 'files': ['bin/gmx_mpi'],
# 'dirs': [''], 'dirs': [''],
#} }
moduleclass = 'bio' moduleclass = 'bio'

16
harmonization.sh
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@ -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 ""