new file: b/BeoPEST/BeoPEST-14.02-GCC-6.3.0-2.27.eb

new file:   l/libxc/libxc-4.1.0-intel-2017a.eb
	new file:   n/numpy/numpy-1.8.2-Py-2.7.eb
	new file:   o/Octopus/Octopus-8.2-intel-2017a-mpi.eb

b/BeoPEST/BeoPEST-14.02-GCC-6.3.0-2.27.eb

@@ -0,0 +1,39 @@
+# IT4Innovations 2018
+
+easyblock = 'MakeCp'
+
+name = 'BeoPEST'
+version = '14.02'
+
+homepage = 'http://www.prinmath.com/pest/'
+description = """BeoPEST is a special version of John Doherty's PEST adapted for Beowulf clusters. BeoPEST is identical in operation to Parallel PEST, except that it instead of a master and slaves that communicate through the file system, BeoPEST uses a master and smart slaves that communicate via TCP/IP or MPI. BeoPEST also uses smart slaves which offloads much of the effort to the slaves which is important for BeoPEST to scale to hundreds or thousands of slaves.
+More detail is provided in the BeoPEST Documentation."""
+
+toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
+toolchainopts = {'pic': True}
+
+source_urls = ['http://www.prinmath.com/pest/']
+sources = ['%(namelower)s-%(version)s.zip']
+
+dependencies = [('OpenMPI', '2.1.1')]
+
+skipsteps = ['configure']
+
+prebuildopts = 'mkdir bin && '
+prebuildopts += 'cd bin && '
+prebuildopts += 'cp ../src/makefile . && '
+
+parallel = 1
+
+files_to_copy = [
+   ('bin'),
+   'README'
+]
+
+sanity_check_paths = {
+    'files': [
+        'README'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'tools'

l/libxc/libxc-4.1.0-intel-2017a.eb

@@ -0,0 +1,47 @@
+# IT4Innovations 2017
+
+easyblock = 'ConfigureMake'
+
+name = 'libxc'
+version = '4.1.0'
+
+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': '2017a'}
+toolchainopts = {'lowopt': True, 'pic': True, 'opt': True}
+
+source_urls = [
+    'http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/']
+sources = [SOURCE_TAR_GZ]
+
+builddependencies = [
+    ('Autoconf', '2.69', '', True),
+    ('libtool', '2.4.6'),
+]
+
+configopts = 'CXXFLAGS="-O2 -fPIC" CFLAGS="-O2 -fPIC" FC=mpiifort --enable-fortran --enable-shared'
+
+# From the libxc mailing list
+# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect
+# a fully working testsuite soon (unless someone wants to volunteer to do
+# it, of course  ) In the meantime, unless the majority of the tests
+# fail, your build should be fine.
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': [
+        'lib/libxc%s.%s' %
+        (x, y) for x in [
+            '', 'f90'] for y in [
+                'a', SHLIB_EXT]], 'dirs': ['include'], }
+
+postinstallcmds = [
+    'cp src/util.h %(installdir)s/include',
+    'cp testsuite/ %(installdir)s/testsuite -R',
+]
+
+parallel = 1
+
+moduleclass = 'chem'

n/numpy/numpy-1.8.2-Py-2.7.eb

@@ -0,0 +1,30 @@
+# IT4Innovations 2018
+
+easyblock = 'PythonPackage'
+
+name = 'numpy'
+version = '1.8.2'
+
+homepage = 'http://www.numpy.org'
+description = """NumPy is the fundamental package needed for scientific computing with Python."""
+
+toolchain = {'name': 'Py', 'version': '2.7'}
+
+source_urls = ['https://github.com/numpy/numpy/archive/']
+sources = ['v1.8.2.tar.gz']
+
+patch = [
+    'numpy-1.8.1-mkl.patch',
+ #   'numpy-1.11.0-sse42.patch'
+]
+
+dependencies = [
+    ('mkl', '2017.4.239', '', True),
+]
+
+sanity_check_paths = {'files': ['bin/f2py'], 'dirs': ['lib/python2.7/'], }
+
+sanity_check_commands = [
+    ('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')]
+
+moduleclass = 'python'

o/Octopus/Octopus-8.2-intel-2017a-mpi.eb

@@ -0,0 +1,52 @@
+easyblock = 'ConfigureMake'
+
+name = 'Octopus'
+version = '8.2'
+versionsuffix = '-mpi'
+
+homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page'
+description = """Octopus is a scientific program aimed at the ab initio virtual experimentation
+on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically
+within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations
+in time. Nuclei are described classically as point particles.
+Electron-nucleus interaction is described within the pseudopotential approximation."""
+
+toolchain = {'name': 'intel', 'version': '2017a'}
+toolchainopts = {'usempi': True, 'opt': True}
+
+sources = [SOURCELOWER_TAR_GZ]
+source_urls = [
+    'http://www.tddft.org/programs/octopus/down.php?file=%(version)s/']
+
+builddependencies = [
+    ('Bison', '3.0.4', '', True),
+    ('Perl', '5.26.1'),
+]
+
+dependencies = [
+    ('libxc', '4.1.0'),
+    ('netCDF', '4.4.1.1'),
+    ('netCDF-Fortran', '4.4.4'),
+    ('FFTW', '3.3.6'),
+    ('PFFT', '1.0.8-alpha'),
+    ('ETSF_IO', '1.0.4'),
+    ('GSL', '2.3'),
+]
+
+configopts = 'FC="mpiifort" FCFLAGS="-O2 -xHost" --disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib '
+configopts += '--with-libxc-prefix=$EBROOTLIBXC --with-gsl-prefix=$EBROOTGSL '
+configopts += '--with-blas="-L$BLAS_LIB_DIR $LIBBLAS" '
+configopts += '--with-blacs="$MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.a" '
+configopts += '--with-scalapack="$MKLROOT/lib/intel64/libmkl_scalapack_lp64.a" '
+configopts += '--with-netcdf-prefix=$EBROOTNETCDFMINFORTRAN '
+configopts += '--with-etsf-io-prefix=$EBROOTETSF_IO '
+configopts += '--with-pfft-prefix=$EBROOTPFFT --with-mpifftw-prefix=$EBROOTFFTW '
+
+runtest = 'MPIEXEC=`which mpirun` check'
+
+sanity_check_paths = {
+    'files': ["bin/octopus_mpi"],
+    'dirs': []
+}
+
+moduleclass = 'chem'