diff --git a/b/Boost/Boost-1.67.0-intel-2017c-serial.eb b/b/Boost/Boost-1.67.0-intel-2017c-serial.eb new file mode 100644 index 00000000..9578aae9 --- /dev/null +++ b/b/Boost/Boost-1.67.0-intel-2017c-serial.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2018 + +name = 'Boost' +version = '1.67.0' +versionsuffix = '-serial' + +homepage = 'http://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] + + +dependencies = [ + ('bzip2', '1.0.6', '', True), + ('zlib', '1.2.11', '', True), +] + +configopts = '--with-libraries=serialization' +configopts = '--without-libraries=python' + +# also build boost_mpi +boost_mpi = True + +moduleclass = 'devel' diff --git a/g/GROMACS/GROMACS-2016.4-intel-2017c-hybrid-single-PLUMED.eb b/g/GROMACS/GROMACS-2016.4-intel-2017c-hybrid-single-PLUMED.eb new file mode 100644 index 00000000..c9497bdf --- /dev/null +++ b/g/GROMACS/GROMACS-2016.4-intel-2017c-hybrid-single-PLUMED.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2018 + +name = 'GROMACS' +version = '2016.4' +versionsuffix = '-hybrid-single-PLUMED' + +homepage = 'http://www.gromacs.org' +description = """GROMACS is a versatile package to perform molecular dynamics, + i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['http://ftp.gromacs.org/pub/gromacs/'] +sources = [SOURCELOWER_TAR_GZ] + +#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&' +#preconfigopts = 'plumed patch -p --runtime &&' + +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', '', True), +] + +dependencies = [ + ('Boost', '1.67.0', '-serial'), + ('PLUMED', '2.3.5') +] + +sanity_check_paths = { + 'files': ['bin/gmx_mpi'], + 'dirs': [''], +} + +moduleclass = 'bio' diff --git a/g/GROMACS/GROMACS-2016.5-intel-2017c-hybrid-single-PLUMED.eb b/g/GROMACS/GROMACS-2016.5-intel-2017c-hybrid-single-PLUMED.eb new file mode 100644 index 00000000..bff8ea2f --- /dev/null +++ b/g/GROMACS/GROMACS-2016.5-intel-2017c-hybrid-single-PLUMED.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2018 + +name = 'GROMACS' +version = '2016.5' +versionsuffix = '-hybrid-single-PLUMED' + +homepage = 'http://www.gromacs.org' +description = """GROMACS is a versatile package to perform molecular dynamics, + i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/'] +sources = [SOURCELOWER_TAR_GZ] + +#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&' +#preconfigopts = 'plumed patch -p --runtime &&' + +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', '', True), +] + +dependencies = [ + ('Boost', '1.67.0', '-serial'), + ('PLUMED', '2.3.5') +] + +sanity_check_paths = { + 'files': ['bin/gmx_mpi'], + 'dirs': [''], +} + +moduleclass = 'bio' diff --git a/g/GSL/GSL-2.4-intel-2017c.eb b/g/GSL/GSL-2.4-intel-2017c.eb new file mode 100644 index 00000000..14a97f3b --- /dev/null +++ b/g/GSL/GSL-2.4-intel-2017c.eb @@ -0,0 +1,24 @@ +easyblock = 'ConfigureMake' + +name = 'GSL' +version = '2.4' + +homepage = 'http://www.gnu.org/software/gsl/' + +description = """ + The GNU Scientific Library (GSL) is a numerical library for C and C++ + programmers. The library provides a wide range of mathematical routines + such as random number generators, special functions and least-squares fitting. +""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'unroll': True, 'pic': True} + +source_urls = [GNU_SOURCE] +sources = [SOURCELOWER_TAR_GZ] + +builddependencies = [ + ('binutils', '2.27', '-GCCcore-6.3.0', True), +] + +moduleclass = 'numlib' diff --git a/g/glibc/glibc-2.19-x32.eb b/g/glibc/glibc-2.19-x32.eb new file mode 100644 index 00000000..2f81f0a4 --- /dev/null +++ b/g/glibc/glibc-2.19-x32.eb @@ -0,0 +1,31 @@ +# IT4Innovations 2018 + +easyblock = 'ConfigureMake' + +name = 'glibc' +version = '2.19' +versionsuffix = '-x32' + +homepage = 'https://www.gnu.org/software/libc/' +description = """The Glibc package contains the main C library. This library provides the basic routines for allocating memory, searching directories, opening and closing files, reading and writing files, string handling, pattern matching, arithmetic, and so on.""" + +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} + +m32 = True + +sources = ['%(name)s-%(version)s.tar.gz'] +source_urls = ['http://ftp.gnu.org/gnu/glibc/'] + +preconfigopts = 'mkdir build && ' +preconfigopts += 'cd build && ' +configure_cmd_prefix = '.' +configopts = '--enable-kernel=2.6.32 --enable-obsolete-rpc --enable-stack-protector=strong' +prebuildopts = 'cd build && ' +preinstallopts= 'cd build && ' + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib'], +} + +moduleclass = 'lib' diff --git a/p/PLUMED/PLUMED-2.3.5-intel-2017c.eb b/p/PLUMED/PLUMED-2.3.5-intel-2017c.eb new file mode 100644 index 00000000..a82cf922 --- /dev/null +++ b/p/PLUMED/PLUMED-2.3.5-intel-2017c.eb @@ -0,0 +1,42 @@ +# IT4Innovations 2018 + +easyblock = 'ConfigureMake' + +name = 'PLUMED' +version = '2.3.5' + +homepage = 'http://www.plumed-code.org' +description = """PLUMED is an open source library for free energy calculations in molecular systems which + works together with some of the most popular molecular dynamics engines. Free energy calculations can be + performed as a function of many order parameters with a particular focus on biological problems, using + state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. + The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. +""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'usempi': 'True'} + +source_urls = ['https://github.com/plumed/plumed2/archive/'] +sources = ['v%(version)s.tar.gz'] + +dependencies = [ + ('zlib', '1.2.11', '', True), + ('GSL', '2.4'), + ('libmatheval', '1.1.11', '', True), +] + +preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" ' +configopts = ' --exec-prefix=%(installdir)s --enable-gsl' +prebuildopts = 'source sourceme.sh && ' + +sanity_check_paths = { + 'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT], + 'dirs': ['lib/plumed'] +} + +modextrapaths = { + 'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT, + 'PLUMED_ROOT': 'lib/plumed', +} + +moduleclass = 'chem'