diff --git a/b/Boost/Boost-1.66.0-intel-2017b-serial.eb b/b/Boost/Boost-1.66.0-intel-2017b-serial.eb new file mode 100644 index 00000000..fd1deee0 --- /dev/null +++ b/b/Boost/Boost-1.66.0-intel-2017b-serial.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2018 + +name = 'Boost' +version = '1.66.0' +versionsuffix = '-serial' + +homepage = 'http://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'intel', 'version': '2017b'} +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-2018-intel-2017b-serial.eb b/g/GROMACS/GROMACS-2018-intel-2017b-serial.eb new file mode 100644 index 00000000..8b70267b --- /dev/null +++ b/g/GROMACS/GROMACS-2018-intel-2017b-serial.eb @@ -0,0 +1,31 @@ +name = 'GROMACS' +version = '2018' + +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': '2017b'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['http://ftp.gromacs.org/pub/gromacs/'] +sources = [SOURCELOWER_TAR_GZ] + +checksums = ['6467ffb1575b8271548a13abfba6374c'] + +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', '3.9.1', '', True), +] + +dependencies = [ + ('Boost', '1.66.0', '-serial'), +] + +sanity_check_paths = { + 'files': ['bin/gmx_mpi'], + 'dirs': [''], +} + +moduleclass = 'bio' diff --git a/s/scikit-learn/scikit-learn-0.19.1-Py-3.6.eb b/s/scikit-learn/scikit-learn-0.19.1-Py-3.6.eb new file mode 100644 index 00000000..33b9adc7 --- /dev/null +++ b/s/scikit-learn/scikit-learn-0.19.1-Py-3.6.eb @@ -0,0 +1,32 @@ +# IT4Innovations 2018 + +easyblock = 'PythonPackage' + +name = 'scikit-learn' +version = '0.19.1' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'http://scikit-learn.org/stable/index.html' +description = """Scikit-learn integrates machine learning algorithms in the tightly-knit scientific Python world, +building upon numpy, scipy, and matplotlib. As a machine-learning module, +it provides versatile tools for data mining and analysis in any field of science and engineering. +It strives to be simple and efficient, accessible to everybody, and reusable in various contexts.""" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('Python', '3.6.1'), + ('matplotlib', '2.0.2', versionsuffix + '-libpng-1.6.29'), +] + +options = {'modulename': 'sklearn'} + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages/sklearn'], +} + +moduleclass = 'data'