new file: a/attrs/attrs-19.3.0-Py-3.7.eb

new file:   b/BAGEL/BAGEL-1.2.2-intel-2020a.eb
	new file:   b/Boost/Boost-1.72.0-intel-2020a.eb
	new file:   c/Cython/Cython-0.29.14-Py-system.eb
	new file:   l/libxc/libxc-4.3.4-intel-2020a.eb
	new file:   n/numpy/numpy-1.15.4-Py-system.eb
	new file:   o/ORCA/ORCA-4.1.1-OpenMPI-3.1.3.eb
	new file:   o/OpenMPI/OpenMPI-3.1.3-GCCcore-8.3.0.eb
	new file:   p/Py/Py-system.eb
	new file:   p/pandas/pandas-1.0.0-Py-3.7.eb
	new file:   p/pluggy/pluggy-0.13.1-Py-3.7.eb
	new file:   p/pytest/pytest-5.3.5-Py-3.7.eb
	new file:   p/python-dateutil/python-dateutil-2.8.1-Py-3.7.eb
	new file:   p/pytz/pytz-2019.3-Py-3.7.eb
	new file:   r/ReFrame/ReFrame-2.21-Py-3.7.eb
	new file:   s/six/six-1.14.0-Py-3.7.eb

a/attrs/attrs-19.3.0-Py-3.7.eb

@@ -0,0 +1,23 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'attrs'
+version = '19.3.0'
+
+homepage = 'http://www.attrs.org/'
+description = 'Classes Without Boilerplate'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+options = {'modulename': 'attr'}
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'],
+}
+
+moduleclass = 'python'

b/BAGEL/BAGEL-1.2.2-intel-2020a.eb

@@ -0,0 +1,38 @@
+# IT4Innovations 2020
+
+easyblock = 'ConfigureMake'
+
+name = 'BAGEL'
+version = '1.2.2'
+
+homepage = "http://www.nubakery.org"
+description = """BAGEL (Brilliantly Advanced General Electronic-structure Library)
+is a parallel electronic-structure program."""
+
+# Note: A compiler bug(?) in template deduction prevents newer versions of icpc to compile this software.
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+source_urls = ['https://github.com/nubakery/bagel/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [
+    ('Autotools', '20180311'),
+]
+
+dependencies = [
+    ('Boost', '1.72.0'),
+    ('libxc', '4.3.4'),
+]
+
+# Hack, because bagel-v1.1.1 uses outdated filenames:
+preconfigopts = 'sed -i "s|-gcc-mt||g" configure.ac && '
+preconfigopts += './autogen.sh && '
+preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '
+configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc '
+
+sanity_check_paths = {
+    'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],
+    'dirs': []
+}
+
+moduleclass = 'phys'

b/Boost/Boost-1.72.0-intel-2020a.eb

@@ -0,0 +1,26 @@
+# IT4Innovations 2020
+
+name = 'Boost'
+version = '1.72.0'
+
+homepage = 'http://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
+
+
+dependencies = [
+    ('bzip2', '1.0.8', '', True),
+    ('zlib', '1.2.11', '', True),
+]
+
+configopts = '--without-libraries=python'
+
+# also build boost_mpi
+boost_mpi = True
+
+moduleclass = 'devel'

c/Cython/Cython-0.29.14-Py-system.eb

@@ -0,0 +1,22 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'Cython'
+version = '0.29.14'
+
+homepage = 'https://pypi.python.org/pypi/Cython/'
+description = """The Cython language makes writing C extensions for the Python language as easy as Python itself.
+Cython is a source code translator based on the well-known Pyrex, but supports more cutting edge functionality and optimizations."""
+
+toolchain = {'name': 'Py', 'version': 'system'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': ['bin/cygdb', 'bin/cython', 'bin/cythonize'],
+    'dirs': ['bin', 'lib']
+}
+
+moduleclass = 'lang'

l/libxc/libxc-4.3.4-intel-2020a.eb

@@ -0,0 +1,50 @@
+# IT4Innovations 2020
+
+easyblock = 'CMakeMake'
+
+name = 'libxc'
+version = '4.3.4'
+
+homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
+description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
+ The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
+sources = ['libxc-4.3.4.tar.gz']
+patches = [
+   #'libxc-%(version)s_rename-F03.patch', 
+   'libxc-%(version)s.patch'
+]
+
+builddependencies = [
+    ('CMake', '3.16.2', '', True),
+    ('Perl', '5.30.0', '', ('GCCcore', '8.3.0')),
+]
+
+separate_build_dir = True
+
+# rename *.F03 source file since Intel Fortran local_compiler doesn't like that extension
+# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in
+preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && "
+
+local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
+
+# perform iterative build to get both static and shared libraries
+configopts = [
+    local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
+    local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
+]
+
+parallel = 1
+
+runtest = 'test'
+
+sanity_check_paths = {
+    'files': ['bin/xc-info', 'bin/xc-threshold'] +
+             ['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
+    'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
+}
+
+moduleclass = 'chem'

n/numpy/numpy-1.15.4-Py-system.eb

@@ -0,0 +1,32 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'numpy'
+version = '1.15.4'
+
+homepage = 'http://www.numpy.org'
+description = """NumPy is the fundamental package needed for scientific local_computing with Python."""
+
+toolchain = {'name': 'Py', 'version': 'system'}
+
+source_urls = ['https://github.com/numpy/numpy/releases/download/v%(version)s']
+sources = [SOURCE_TAR_GZ]
+
+local_patch = [
+    'numpy-1.8.1-mkl.local_patch',
+    'numpy-1.11.0-sse42.local_patch'
+]
+
+dependencies = [
+    ('mkl', '2019.5.281', '', True),
+    ('Cython', '0.29.14'),
+]
+
+sanity_check_paths = {'files': [], 'dirs': [
+    'lib/python2.7/site-packages/%(name)s-%(version)s-py2.7-linux-x86_64.egg/numpy'], }
+
+sanity_check_commands = [
+    ('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')]
+
+moduleclass = 'python'

o/ORCA/ORCA-4.1.1-OpenMPI-3.1.3.eb

@@ -0,0 +1,35 @@
+# IT4Innovations 2020
+
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '4.1.1'
+versionsuffix = '-OpenMPI-3.1.3'
+
+homepage = 'http://cec.mpg.de/forum/'
+description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
+ with specific emphasis on spectroscopic properties of open-shell molecules.
+  It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
+ and multireference correlated ab initio methods.
+ It can also treat environmental and relativistic effects."""
+
+toolchain = SYSTEM
+
+# Download from https://orcaforum.kofo.mpg.de
+sources = ['orca_4_1_1_linux_x86-64_openmpi313.tar.xz']
+
+dependencies = [('OpenMPI', '3.1.3', '-GCCcore-8.3.0')]
+
+sanity_check_paths = {
+    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
+                                             'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
+                                             'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
+             ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
+                                      'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
+                                      'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
+                                      'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
+             ['orca'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'

o/OpenMPI/OpenMPI-3.1.3-GCCcore-8.3.0.eb

@@ -0,0 +1,46 @@
+# IT4Innovations 2019
+
+easyblock = 'ConfigureMake'
+
+name = 'OpenMPI'
+version = '3.1.3'
+
+homepage = 'http://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-2 implementation."""
+
+toolchain = {'name': 'GCCcore', 'version': '8.3.0'}
+
+source_urls = [
+    'http://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('hwloc', '1.11.12'),
+    ('zlib', '1.2.11'),
+    ('binutils', '2.32'),
+    ('UCX', '1.6.1'),
+]
+
+configopts = '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--with-ucx=$EBROOTUCX '
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+                }
+
+moduleclass = 'mpi'

p/Py/Py-system.eb

@@ -0,0 +1,17 @@
+# IT4Innovations 2019
+
+easyblock = "Toolchain"
+
+name = 'Py'
+version = 'system'
+
+homepage = 'https://www.python.org'
+description = """Python 2.7 toolchain"""
+
+toolchain = SYSTEM
+
+dependencies = [
+    ('GCC', '8.3.0-2.32'),
+]
+
+moduleclass = 'toolchain'

p/pandas/pandas-1.0.0-Py-3.7.eb

@@ -0,0 +1,24 @@
+# IT4Innovations 2018
+
+easyblock = "PythonPackage"
+name = 'pandas'
+version = '1.0.0'
+
+homepage = 'https://pypi.python.org/pypi/pandas'
+description = 'Powerful data structures for data analysis, time series,and statistics.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('numpy', '1.18.1'),
+    ('pytz', '2019.3'),
+    ('python-dateutil', '2.8.1'),
+]
+
+sanity_check_paths = {'files': [], 'dirs': [
+    'lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg'], }
+
+moduleclass = 'python'

p/pluggy/pluggy-0.13.1-Py-3.7.eb

@@ -0,0 +1,21 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'pluggy'
+version = '0.13.1'
+
+homepage = 'https://github.com/pytest-dev/pluggy'
+description = 'Plugin and hook calling mechanisms for python.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'],
+}
+
+moduleclass = 'python'

p/pytest/pytest-5.3.5-Py-3.7.eb

@@ -0,0 +1,30 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'pytest'
+version = '5.3.5'
+
+homepage = 'http://pytest.org'
+description = 'Simple powerful testing with Python'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+#download_dep_fail = True
+use_pip = False
+
+dependencies = [
+    ('six', '1.14.0'),
+    ('pluggy', '0.13.1'),
+    ('attrs', '19.3.0'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'],
+}
+
+moduleclass = 'python'

p/python-dateutil/python-dateutil-2.8.1-Py-3.7.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'python-dateutil'
+version = '2.8.1'
+
+homepage = 'https://github.com/dateutil/dateutil'
+description = 'Useful extensions to the standard Python datetime features.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [
+    'https://github.com/dateutil/dateutil/releases/download/%(version)s']
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('six', '1.14.0'),
+]
+
+options = {'modulename': 'dateutil'}
+
+sanity_check_paths = {
+    'files': ['lib/python3.7/site-packages/python_dateutil-%(version)s-py3.7.egg'],
+    'dirs': [],
+}
+
+moduleclass = 'python'

p/pytz/pytz-2019.3-Py-3.7.eb

@@ -0,0 +1,22 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'pytz'
+version = '2019.3'
+
+homepage = 'http://pytz.sourceforge.net/'
+description = """pytz brings the Olson tz database into Python. This library allows
+  accurate and cross platform timezone calculations using Python 2.4 or higher."""
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [
+    'https://files.pythonhosted.org/packages/82/c3/534ddba230bd4fbbd3b7a3d35f3341d014cca213f369a9940925e7e5f691/']
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'],
+    'dirs': [],
+}
+
+moduleclass = 'python'

r/ReFrame/ReFrame-2.21-Py-3.7.eb

@@ -0,0 +1,30 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'ReFrame'
+version = '2.21'
+
+homepage = 'https://github.com/eth-cscs/reframe'
+description = '''ReFrame is a framework for writing regression tests for HPC systems.'''
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = ['https://pypi.python.org/packages/source/R/ReFrame-HPC']
+sources = ['ReFrame-HPC-%(version)s.tar.gz']
+
+download_dep_fail = True
+use_pip = False
+
+dependencies = [
+    ('pytest', '5.3.5'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/reframe'],
+    'dirs': []
+}
+
+sanity_check_commands = ['reframe -V']
+
+moduleclass = 'devel'

s/six/six-1.14.0-Py-3.7.eb

@@ -0,0 +1,20 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'six'
+version = '1.14.0'
+
+homepage = 'https://github.com/benjaminp/six'
+description = 'Python 2 and 3 local_compatibility library.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = ['https://github.com/benjaminp/six/archive/']
+sources = ['%(version)s.tar.gz']
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'],
+}
+
+moduleclass = 'python'