Merge branch 'it4i-salomon'

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'

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'

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'