new file: a/ASE/ASE-3.15.0-Py-3.6.eb

	new file:   b/BoltzTraP2/BoltzTraP2-18.1.1-Py-3.6.eb
	new file:   c/click/click-6.7-Py-3.6.eb
	new file:   c/cycler/cycler-0.10.0-Py-3.6.eb
	new file:   f/Flask/Flask-0.12.2-Py-3.6.eb
	new file:   i/icc/icc-2017.4.196-GCC-6.3.0-2.27.eb
	new file:   i/iccifort/iccifort-2017.4.196-GCC-6.3.0-2.27.eb
	new file:   i/ifort/ifort-2017.4.196-GCC-6.3.0-2.27.eb
	modified:   i/iimpi/iimpi-2017b.eb
	new file:   i/impi/impi-2017.3.196-iccifort-2017.4.196-GCC-6.3.0-2.27.eb
	modified:   i/intel/intel-2017b.eb
	new file:   i/itsdangerous/itsdangerous-0.24-Py-3.6.eb
	new file:   j/Jinja2/Jinja2-2.10-Py-3.6.eb
	new file:   m/MarkupSafe/MarkupSafe-1.0-Py-3.6.eb
	new file:   m/matplotlib/matplotlib-2.1.1-Py-3.6.eb
	new file:   n/numpy/numpy-1.13.3-Py-3.6.eb
	new file:   p/Py/Py-2.7.eb
	new file:   p/Py/Py-3.6.eb
	new file:   p/Python/.Python-3.6.4-base.eb.swp
	new file:   p/Python/Python-2.7.14-base.eb
	new file:   p/Python/Python-3.6.4-base.eb
	new file:   p/pyparsing/pyparsing-2.2.0-Py-3.6.eb
	new file:   p/python-dateutil/python-dateutil-2.6.1-Py-3.6.eb
	new file:   p/pytz/pytz-2017.3-Py-3.6.eb
	new file:   s/scipy/scipy-1.0.0-Py-3.6.eb
	new file:   s/six/six-1.11.0-Py-2.7.eb
	new file:   s/six/six-1.11.0-Py-3.6.eb
	new file:   s/spglib-python/spglib-python-1.10.2.4-Py-3.6.eb
	new file:   w/Werkzeug/Werkzeug-0.14.1-Py-3.6.eb
	deleted:    a/ASE/ASE-3.15.0-Python-3.6.2-base.eb
	deleted:    i/impi/impi-2017.3.196-iccifort-2017.4.196-GCC-6.4.0-2.28.eb
	deleted:    m/matplotlib/matplotlib-2.1.1-Python-3.6.2-base.eb
	deleted:    n/numpy/numpy-1.13.3-Python-3.6.2-base.eb
	deleted:    p/pyparsing/pyparsing-2.2.0-Python-3.6.2-base.eb
	deleted:    p/python-dateutil/python-dateutil-2.6.1-Python-3.6.2-base.eb
	deleted:    s/scipy/scipy-1.0.0-Python-3.6.2-base.eb
	deleted:    s/six/six-1.11.0-Python-3.6.2-base.eb

a/ASE/ASE-3.15.0-Python-3.6.2-base.eb → a/ASE/ASE-3.15.0-Py-3.6.eb

@@ -4,28 +4,27 @@ easyblock = 'PythonPackage'
 
 name = 'ASE'
 version = '3.15.0'
-versionsuffix = '-Python-%(pyver)s-base'
 
 homepage = 'https://wiki.fysik.dtu.dk/ase/'
 description = """ASE is a python package providing an open source Atomic Simulation Environment
  in the Python scripting language."""
 
-toolchain = {'name': 'dummy', 'version': ''}
+toolchain = {'name': 'Py', 'version': '3.6'}
 
 source_urls = [PYPI_LOWER_SOURCE]
 sources = [SOURCELOWER_TAR_GZ]
 checksums = ['5e22d961b1311ef4ba2d83527f7cc7448abac8cf9bddd1593bee548459263fe8']
 
 dependencies = [
-    ('Python', '2.6.2', '-base'),
-    ('numpy', '1.13.3', versionsuffix),
-    ('scipy', '1.0.0', versionsuffix),
-    ('matplotlib', '2.1.1', versionsuffix),
+    ('numpy', '1.13.3'),
+    ('scipy', '1.0.0'),
+    ('matplotlib', '2.1.1'),
+    ('click', '6.7'),
 ]
 
 sanity_check_paths = {
     'files': ['bin/ase-build', 'bin/ase-db', 'bin/ase-gui', 'bin/ase-info', 'bin/ase-run'],
-    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+    'dirs': ['lib/python3.6/site-packages'],
 }
 
-moduleclass = 'chem'
+moduleclass = 'python'

b/BoltzTraP2/BoltzTraP2-18.1.1-Py-3.6.eb

+# IT4Innovations 2018
+
+easyblock = "PythonPackage"
+name = 'BoltzTraP2'
+version = '18.1.1'
+
+homepage = 'https://www.imc.tuwien.ac.at/index.php?id=21094'
+description = """BoltzTraP2 is a modern implementation of the smoothed Fourier 
+  interpolation algorithm for electronic bands that formed the base of the original 
+  and widely used BoltzTraP code."""
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = ['https://pypi.python.org/packages/1f/03/9a93c7cbaead26dd82c3598696d57a590bc435e619e364fa71eaa0437aa5']
+sources = ['BoltzTraP2-%(version)s.tar.gz']
+
+dependencies = [
+    ('numpy', '1.13.3'),
+    ('scipy', '1.0.0'),
+    ('matplotlib', '2.1.1'),
+    ('spglib-python', '1.10.2.4'), 
+    ('ASE', '3.15.0'),
+]
+
+builddependencies = [
+    ('GCC', '6.3.0-2.27', '', True),
+    ('CMake', '3.9.1', '', True),
+]
+
+options = {'modulename': 'BoltzTraP2'}
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg/%(name)s'],
+}
+
+moduleclass = 'python'

c/click/click-6.7-Py-3.6.eb

+# IT4Innovations 2018
+
+easyblock = "PythonPackage"
+name = 'click'
+version = '6.7'
+
+homepage = 'https://pypi.python.org/pypi/click'
+description = 'A simple wrapper around optparse for powerful command line utilities.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
+}
+
+moduleclass = 'python'

c/cycler/cycler-0.10.0-Py-3.6.eb

+# IT4Innovations 2018
+
+easyblock = "PythonPackage"
+name = 'cycler'
+version = '0.10.0'
+
+homepage = 'https://matplotlib.org/cycler'
+description = 'Composable style cycles.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = ['https://github.com/matplotlib/cycler/archive']
+sources = ['v%(version)s.tar.gz']
+
+dependencies = [
+    ('six', '1.11.0'),
+]
+
+sanity_check_paths = {
+    'files': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
+    'dirs': [],
+}
+
+moduleclass = 'python'

f/Flask/Flask-0.12.2-Py-3.6.eb

+# IT4Innovations 2018
+
+easyblock = "PythonPackage"
+name = 'Flask'
+version = '0.12.2'
+
+homepage = 'https://pypi.python.org/pypi/flask'
+description = 'A microframework based on Werkzeug, Jinja2 and good intentions.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('click', '6.7'),
+    ('Jinja2', '2.10'),
+    ('MarkupSafe', '1.0'),
+    ('itsdangerous', '0.24'),
+    ('Werkzeug', '0.14.1'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
+}
+
+moduleclass = 'python'

i/icc/icc-2017.4.196-GCC-6.3.0-2.27.eb

+name = 'icc'
+version = '2017.4.196'
+
+homepage = 'http://software.intel.com/en-us/intel-compilers/'
+description = "Intel C and C++ compilers"
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+sources = ['parallel_studio_xe_%(version_major)s_update%(version_minor)s_composer_edition_for_cpp.tgz']
+
+checksums = ['6b9b57dada0ec68e394866ec0a8b162c9233de18a7a6dd2dcc956d335e06acbc']
+
+gccver = '6.3.0'
+binutilsver = '2.27'
+versionsuffix = '-GCC-%s-%s' % (gccver, binutilsver)
+
+dependencies = [
+    ('GCCcore', gccver),
+    ('binutils', binutilsver, '', ('GCCcore', gccver)),
+]
+
+# list of regex for components to install
+# full list of components can be obtained from pset/mediaconfig.xml in unpacked sources
+# cfr. https://software.intel.com/en-us/articles/intel-composer-xe-2015-silent-installation-guide
+components = ['intel-comp', 'intel-ccomp', 'intel-icc', 'intel-openmp', 'intel-ipsc?_', 'intel-gdb', 'intel-gdb(?!.*mic)']
+
+dontcreateinstalldir = 'True'
+
+license_file = '/apps/licenses/intel/license.lic' 
+
+moduleclass = 'compiler'

i/iccifort/iccifort-2017.4.196-GCC-6.3.0-2.27.eb

+easyblock = 'Toolchain'
+
+name = 'iccifort'
+version = '2017.4.196'
+versionsuffix = '-GCC-6.3.0-2.27'
+
+homepage = 'http://software.intel.com/en-us/intel-cluster-toolkit-compiler/'
+description = "Intel C, C++ & Fortran compilers"
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+dependencies = [
+    ('icc', version, versionsuffix),
+    ('ifort', version, versionsuffix),
+]
+
+moduleclass = 'toolchain'

i/ifort/ifort-2017.4.196-GCC-6.3.0-2.27.eb

+name = 'ifort'
+version = '2017.4.196'
+
+homepage = 'http://software.intel.com/en-us/intel-compilers/'
+description = "Intel Fortran compiler"
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+sources = ['parallel_studio_xe_%(version_major)s_update%(version_minor)s_composer_edition_for_fortran.tgz']
+
+checksums = ['0b6a222e015f776600b12b17c19506249c9e7691a8d287f44cd40a66ca9ac749']
+
+# remove dependency on intel-mpi-rt-mic
+patches = ['ifort_2017_no_mpi_mic_dependency.patch']
+
+gccver = '6.3.0'
+binutilsver = '2.27'
+versionsuffix = '-GCC-%s-%s' % (gccver, binutilsver)
+
+dependencies = [
+    ('GCCcore', gccver),
+    ('binutils', binutilsver, '', ('GCCcore', gccver)),
+]
+
+# list of regex for components to install
+# full list of components can be obtained from pset/mediaconfig.xml in unpacked sources
+# cfr. https://software.intel.com/en-us/articles/intel-composer-xe-2015-silent-installation-guide
+components = ['intel-comp', 'intel-fcomp', 'intel-ifort', 'intel-openmp', 'intel-ipsf?_', 'intel-gdb']
+
+dontcreateinstalldir = 'True'
+
+license_file = '/apps/licenses/intel/license.lic'
+
+moduleclass = 'compiler'

i/iimpi/iimpi-2017b.eb

@@ -9,7 +9,7 @@ description = """Intel C/C++ and Fortran compilers, alongside Intel MPI."""
 toolchain = {'name': 'dummy', 'version': ''}
 
 compver = '2017.4.196'
-suff = '-GCC-6.4.0-2.28'
+suff = '-GCC-6.3.0-2.27'
 dependencies = [
     ('icc', compver, suff),
     ('ifort', compver, suff),

i/impi/impi-2017.3.196-iccifort-2017.4.196-GCC-6.4.0-2.28.eb → i/impi/impi-2017.3.196-iccifort-2017.4.196-GCC-6.3.0-2.27.eb

@@ -4,7 +4,7 @@ version = '2017.3.196'
 homepage = 'http://software.intel.com/en-us/intel-mpi-library/'
 description = "Intel MPI Library, compatible with MPICH ABI"
 
-toolchain = {'name': 'iccifort', 'version': '2017.4.196-GCC-6.4.0-2.28'}
+toolchain = {'name': 'iccifort', 'version': '2017.4.196-GCC-6.3.0-2.27'}
 
 sources = ['l_mpi_%(version)s.tgz']
 
@@ -15,7 +15,7 @@ dontcreateinstalldir = 'True'
 components = ['intel-mpi', 'intel-psxe', 'intel-imb']
 
 # set up all the mpi commands to default to intel compilers
-# set_mpi_wrappers_all = 'True'
+set_mpi_wrappers_all = 'True'
 
 postinstallcmds = [
     'ln -s %(installdir)s/lib64/libmpi.so  %(installdir)s/lib64/libmpich.so',

i/intel/intel-2017b.eb

@@ -9,8 +9,8 @@ description = "Compiler toolchain including Intel compilers, Intel MPI and Intel
 toolchain = {'name': 'dummy', 'version': ''}
 
 compver = '2017.4.196'
-gccver = '6.4.0'
-binutilsver = '2.28'
+gccver = '6.3.0'
+binutilsver = '2.27'
 gccsuff = '-GCC-%s-%s' % (gccver, binutilsver)
 dependencies = [
     ('GCCcore', gccver),

i/itsdangerous/itsdangerous-0.24-Py-3.6.eb

+# IT4Innovations 2018
+
+easyblock = "PythonPackage"
+name = 'itsdangerous'
+version = '0.24'
+
+homepage = 'https://pypi.python.org/pypi/itsdangerous'
+description = 'Various helpers to pass trusted data to untrusted environments and back.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
+}
+
+moduleclass = 'python'

j/Jinja2/Jinja2-2.10-Py-3.6.eb

+# IT4Innovations 2018
+
+easyblock = "PythonPackage"
+name = 'Jinja2'
+version = '2.10'
+
+homepage = 'https://pypi.python.org/pypi/jinja'
+description = 'A small but fast and easy to use stand-alone template engine written in pure python.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('MarkupSafe', '1.0'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
+}
+
+moduleclass = 'python'

m/MarkupSafe/MarkupSafe-1.0-Py-3.6.eb

+# IT4Innovations 2018
+
+easyblock = "PythonPackage"
+name = 'MarkupSafe'
+version = '1.0'
+
+homepage = 'https://pypi.python.org/pypi/markupsafe'
+description = 'Implements a XML/HTML/XHTML Markup safe string for Python.'
+
+toolchain = {'name': 'Py', 'version': '3.6'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg'],
+}
+
+moduleclass = 'python'

m/matplotlib/matplotlib-2.1.1-Python-3.6.2-base.eb → m/matplotlib/matplotlib-2.1.1-Py-3.6.eb

@@ -3,26 +3,24 @@
 easyblock = "PythonPackage"
 name = 'matplotlib'
 version = '2.1.1'
-versionsuffix = "-Python-%(pyver)s-base"
 
 homepage = 'http://matplotlib.org'
 description = """Matplotlib is a python 2D plotting library which produces publication quality figures in a variety of
  hardcopy formats and interactive environments across platforms. matplotlib can be used in python scripts, the python
  and ipython shell, web application servers, and six graphical user interface toolkits."""
 
-toolchain = {'name': 'dummy', 'version': ''}
+toolchain = {'name': 'Py', 'version': '3.6'}
 
 source_urls = ['https://github.com/matplotlib/matplotlib/archive/']
 sources = ['v%(version)s.tar.gz']
 
 dependencies = [
-    ('Python', '3.6.2', '-base'),
-    ('freetype', '2.8'),
-    ('libpng', '1.6.29'),
-    ('python-dateutil', '2.6.1', versionsuffix),
-    ('numpy', '1.13.3', versionsuffix),
-    ('pyparsing', '2.2.0', versionsuffix),
-    ('six', '1.11.0', versionsuffix),
+    ('freetype', '2.8', '', True),
+    ('libpng', '1.6.29', '', True),
+    ('python-dateutil', '2.6.1'),
+    ('numpy', '1.13.3'),
+    ('pyparsing', '2.2.0'),
+    ('six', '1.11.0'),
 ]
 
 sanity_check_paths = {
@@ -30,4 +28,4 @@ sanity_check_paths = {
     'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg/%(name)s'],
 }
 
-moduleclass = 'vis'
+moduleclass = 'python'

n/numpy/numpy-1.13.3-Python-3.6.2-base.eb → n/numpy/numpy-1.13.3-Py-3.6.eb

@@ -4,28 +4,20 @@ easyblock = 'PythonPackage'
 
 name = 'numpy'
 version = '1.13.3'
-versionsuffix = '-Python-%(pyver)s-base'
 
 homepage = 'http://www.numpy.org'
 description = """NumPy is the fundamental package needed for scientific computing with Python."""
 
-toolchain = {'name': 'dummy', 'version': ''}
+toolchain = {'name': 'Py', 'version': '3.6'}
 
 source_urls = ['https://github.com/numpy/numpy/releases/download/v%(version)s']
 sources = ['%(name)s-%(version)s.tar.gz']
 
-dependencies = [
-    ('Python', '3.6.2', '-base'),
-]
-
-#use_pip = True
-#unpack_sources = False
-
 sanity_check_paths = {
     'files': [],
-    'dirs': ['lib/python%(pyshortver)s/site-packages/numpy-1.13.3-py3.6-linux-x86_64.egg/numpy'],
+    'dirs': ['lib/python3.6/site-packages/numpy-%(version)s-py3.6-linux-x86_64.egg/numpy'],
 }
 
 sanity_check_commands = [('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')]
 
-moduleclass = 'math'
+moduleclass = 'python'

p/Py/Py-2.7.eb

+# IT4Innovations 2018
+
+easyblock = "Toolchain"
+
+name = 'Py'
+version = '2.7'
+
+homepage = 'https://www.python.org'
+description = """Python 2.7 toolchain"""
+
+toolchain = {'name': 'dummy', 'version': 'dummy'}
+
+dependencies = [ 
+    ('Python', '2.7.14', '-base'),
+]
+
+moduleclass = 'toolchain'

p/Py/Py-3.6.eb

+# IT4Innovations 2018
+
+easyblock = "Toolchain"
+
+name = 'Py'
+version = '3.6'
+
+homepage = 'https://www.python.org'
+description = """Python 3.6 toolchain"""
+
+toolchain = {'name': 'dummy', 'version': 'dummy'}
+
+dependencies = [
+    ('Python', '3.6.4', '-base'), 
+]
+
+moduleclass = 'toolchain'

p/Python/Python-2.7.14-base.eb

+# IT4Innovations 2018
+
+easyblock = "EB_Python"
+name = 'Python'
+version = '2.7.14'
+versionsuffix = '-base'
+
+homepage = 'http://python.org/'
+description = "Python is a programming language that lets you work more quickly and integrate your systems more effectively."
+
+toolchain = {'name': 'dummy', 'version': ''}
+toolchainopts = {'pic': True, 'opt': True, 'optarch': True}
+
+source_urls = ['http://www.python.org/ftp/%(namelower)s/%(version)s/']
+sources = [SOURCE_TGZ]
+
+dependencies = [
+    ('bzip2', '1.0.6'),
+    ('zlib', '1.2.11'),
+    ('libreadline', '7.0'),
+    ('ncurses', '6.0'),
+    ('SQLite', '3.17.0'),
+    ('Tk', '8.6.6'),
+]
+
+osdependencies = [('openssl-devel', 'libssl-dev', 'libopenssl-devel')]
+
+#buildopts = 'CPPFLAGS="-I/apps/all/bzip2/1.0.6/include -I/apps/all/zlib/1.2.8/include -I/apps/all/ncurses/5.9/include -I/apps/all/SQLite/3.8.8.1/include" LDFLAGS="-L/apps/all/bzip2/1.0.6/lib -L/apps/all/zlib/1.2.8/lib -L/apps/all/ncurses/5.9/lib -L/apps/all/SQLite/3.8.8.1/lib:$CPPFLAGS"'
+
+exts_list = [
+    ('setuptools', '36.0.1', {
+        'source_urls': ['https://pypi.python.org/packages/source/s/setuptools/'],
+        'source_tmpl': '%(name)s-%(version)s.zip',
+    }),
+    ('pip', '9.0.1', {
+        'source_urls': ['http://pypi.python.org/packages/source/p/pip/'],
+    }),
+    ('nose', '1.3.7', {
+        'source_urls': ['http://pypi.python.org/packages/source/n/nose/'],
+    }),
+]
+
+moduleclass = 'lang'