new file: e/Elk/Elk-4.3.6-intel-2017a-openmp.eb

new file:   e/Elk/Elk-4.3.6-intel-2017a.eb
	new file:   h/hwloc/hwloc-1.11.7-GCC-7.2.0-2.29.eb
	new file:   m/MPI_NET/MPI_NET-1.2.0-intel-2017b.eb
	new file:   n/numactl/numactl-2.0.11-GCC-7.2.0-2.29.eb
	new file:   o/OpenMPI/OpenMPI-3.0.0-GCC-7.2.0-2.29.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017a-mkl=cluster.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017a-mkl=paralel.eb
	modified:   v/VASP/VASP-5.4.4-intel-2017a-mkl=sequential.eb
	new file:   v/VASP/VASP-5.4.4-intel-2017b-mkl=cluster.eb

e/Elk/Elk-4.3.6-intel-2017a-openmp.eb

@@ -0,0 +1,44 @@
+easyblock = 'MakeCp'
+
+name = 'Elk'
+version = '4.3.6'
+versionsuffix = '-openmp'
+
+homepage = 'http://elk.sourceforge.net/'
+description = """An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with
+many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the
+EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that
+new developments in the field of density functional theory (DFT) can be added quickly and reliably.
+"""
+
+toolchain = {'name': 'intel', 'version': '2017a'}
+toolchainopts = {'openmp': True,'usempi': True}
+
+sources = [SOURCELOWER_TGZ]
+source_urls = [SOURCEFORGE_SOURCE]
+
+dependencies = [
+    ('libxc', '3.0.0', '', True),
+]
+
+
+# make.inc file is generated interactively by "setup" command, creating it here
+prebuildopts = 'echo "F90_OPTS = $FFLAGS" > make.inc && '
+prebuildopts += 'echo "F77_OPTS = $FFLAGS" >> make.inc && '
+prebuildopts += 'echo "LIB_LPK = $LIBLAPACK" >> make.inc && '
+prebuildopts += 'echo "LIB_libxc = $EBROOTLIBXC/lib/libxcf90.a $EBROOTLIBXC/lib/libxc.a" >> make.inc && '
+prebuildopts += 'echo "SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90" >> make.inc && '
+prebuildopts += 'echo "SRC_FFT = zfftifc_fftw.f90" >> make.inc && '
+
+buildopts = 'all'
+
+parallel = 1
+
+files_to_copy = [(['src/elk', 'src/spacegroup/spacegroup', 'src/eos/eos'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/elk', 'bin/spacegroup', 'bin/eos'],
+    'dirs': []
+}
+
+moduleclass = 'phys'

e/Elk/Elk-4.3.6-intel-2017a.eb

@@ -0,0 +1,43 @@
+easyblock = 'MakeCp'
+
+name = 'Elk'
+version = '4.3.6'
+
+homepage = 'http://elk.sourceforge.net/'
+description = """An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with
+many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the
+EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that
+new developments in the field of density functional theory (DFT) can be added quickly and reliably.
+"""
+
+toolchain = {'name': 'intel', 'version': '2017a'}
+toolchainopts = {'usempi': True}
+
+sources = [SOURCELOWER_TGZ]
+source_urls = [SOURCEFORGE_SOURCE]
+
+dependencies = [
+    ('libxc', '3.0.0', '', True),
+]
+
+
+# make.inc file is generated interactively by "setup" command, creating it here
+prebuildopts = 'echo "F90_OPTS = $FFLAGS" > make.inc && '
+prebuildopts += 'echo "F77_OPTS = $FFLAGS" >> make.inc && '
+prebuildopts += 'echo "LIB_LPK = $LIBLAPACK" >> make.inc && '
+prebuildopts += 'echo "LIB_libxc = $EBROOTLIBXC/lib/libxcf90.a $EBROOTLIBXC/lib/libxc.a" >> make.inc && '
+prebuildopts += 'echo "SRC_libxc = libxc_funcs.f90 libxc.f90 libxcifc.f90" >> make.inc && '
+prebuildopts += 'echo "SRC_FFT = zfftifc_fftw.f90" >> make.inc && '
+
+buildopts = 'all'
+
+parallel = 1
+
+files_to_copy = [(['src/elk', 'src/spacegroup/spacegroup', 'src/eos/eos'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/elk', 'bin/spacegroup', 'bin/eos'],
+    'dirs': []
+}
+
+moduleclass = 'phys'

h/hwloc/hwloc-1.11.7-GCC-7.2.0-2.29.eb

@@ -0,0 +1,23 @@
+easyblock = 'ConfigureMake'
+
+name = 'hwloc'
+version = '1.11.7'
+
+homepage = 'http://www.open-mpi.org/projects/hwloc/'
+description = """The Portable Hardware Locality (hwloc) software package provides a portable abstraction
+(across OS, versions, architectures, ...) of the hierarchical topology of modern architectures, including
+NUMA memory nodes, sockets, shared caches, cores and simultaneous multithreading. It also gathers various
+system attributes such as cache and memory information as well as the locality of I/O devices such as
+network interfaces, InfiniBand HCAs or GPUs. It primarily aims at helping applications with gathering
+information about modern computing hardware so as to exploit it accordingly and efficiently."""
+
+toolchain = {'name': 'GCC', 'version': '7.2.0-2.29'}
+
+source_urls = ['http://www.open-mpi.org/software/hwloc/v%(version_major_minor)s/downloads/']
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [('numactl', '2.0.11')]
+
+configopts = "--enable-libnuma=$EBROOTNUMACTL"
+
+moduleclass = 'system'

m/MPI_NET/MPI_NET-1.2.0-intel-2017b.eb

@@ -0,0 +1,32 @@
+name = 'MPI_NET'
+version = '1.2.0'
+
+easyblock = 'ConfigureMake'
+
+homepage = 'http://www.osl.iu.edu/research/mpi.net/'
+description = """MPI.NET is a high-performance, easy-to-use implementation of the Message Passing Interface (MPI)
+for Microsoft's .NET environment"""
+
+toolchain = {'name': 'intel', 'version': '2017b'}
+
+dependencies = [('Mono', '5.0.0.100', '', True)]
+
+patches = [('mpi.net-1.2.0-unsafe.patch', 1),
+           ('configure.ac.patch')
+]
+
+preconfigopts = 'sh ./autogen.sh && '
+
+prebuildopts = 'cd MPI && perl ./Unsafe.pl $EBROOTIMPI/include64/mpi.h ./Unsafe.cs CustomUnsafe.cs cbridge.c && cd .. && '
+
+sources = ['%(version)s.tar.gz']
+source_urls = ['https://github.com/jmp75/MPI.NET/archive/']
+
+sanity_check_paths = {
+    'files': ['lib/MPI.dll'],
+    'dirs': ['lib'],
+}
+
+maxparallel = 4
+
+moduleclass = 'mpi'

n/numactl/numactl-2.0.11-GCC-7.2.0-2.29.eb

@@ -0,0 +1,23 @@
+easyblock = 'ConfigureMake'
+
+name = 'numactl'
+version = '2.0.11'
+
+homepage = 'http://oss.sgi.com/projects/libnuma/'
+description = """The numactl program allows you to run your application program on specific cpu's and memory nodes.
+It does this by supplying a NUMA memory policy to the operating system before running your program.
+The libnuma library provides convenient ways for you to add NUMA memory policies into your own program."""
+
+toolchain = {'name': 'GCC', 'version': '7.2.0-2.29'}
+
+source_urls = ['ftp://oss.sgi.com/www/projects/libnuma/download/']
+sources = [SOURCE_TAR_GZ]
+
+checksums = ['d3bc88b7ddb9f06d60898f4816ae9127']
+
+sanity_check_paths = {
+    'files': ['bin/numactl', 'bin/numastat', 'lib/libnuma.%s' % SHLIB_EXT, 'lib/libnuma.a'],
+    'dirs': ['share/man', 'include']
+}
+
+moduleclass = 'tools'

o/OpenMPI/OpenMPI-3.0.0-GCC-7.2.0-2.29.eb

@@ -0,0 +1,53 @@
+easyblock = 'ConfigureMake'
+
+name = 'OpenMPI'
+version = '3.0.0'
+
+homepage = 'http://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-2 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '7.2.0-2.29'}
+
+source_urls = ['http://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['0bbb279b88edc25bbded39520dab6d4b32020277a6088fb1456c9437a8231cf8']
+
+builddependencies = [
+     ('Java', '1.8.0_121', '', True)
+]
+
+dependencies = [
+     ('hwloc', '1.11.7'),
+     ('zlib', '1.2.11', '', True),
+]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '  # suppress failure modes in relation to mpirun path
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+#configopts += '--disable-dlopen '  # dont disable dlopen! https://github.com/open-mpi/ompi/issues/3630
+configopts += '--with-tm=/opt/pbs/default '  # Enable PBS
+configopts += '--enable-mpi-java ' # Java support RT#4090
+configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings
+
+# for PBS Pro 13
+preconfigopts = 'export LIBS="-ldl" && '
+
+# to enable SLURM integration (site-specific)
+# configopts += '--with-slurm --with-pmi=/usr/include/slurm --with-pmi-libdir=/usr'
+
+# needed for --with-verbs
+osdependencies = [('libibverbs-dev', 'libibverbs-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': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+}
+
+moduleclass = 'mpi'

v/VASP/VASP-5.4.4-intel-2017a-mkl=cluster.eb

@@ -15,7 +15,7 @@ toolchainopts = {'pic': True, 'usempi': True}
 # Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
 sources = ['%(namelower)s.%(version)s.tar.gz']
 
-checksums = ['8ac646b108f974371eef398973373bf6']
+#checksums = ['8ac646b108f974371eef398973373bf6']
 
 dependencies = [
     ('zlib', '1.2.11', '', True),

v/VASP/VASP-5.4.4-intel-2017a-mkl=paralel.eb

@@ -15,7 +15,7 @@ toolchainopts = {'pic': True, 'usempi': True}
 # Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
 sources = ['%(namelower)s.%(version)s.tar.gz']
 
-checksums = ['8ac646b108f974371eef398973373bf6']
+#checksums = ['8ac646b108f974371eef398973373bf6']
 
 dependencies = [
     ('zlib', '1.2.11', '', True),

v/VASP/VASP-5.4.4-intel-2017a-mkl=sequential.eb

@@ -15,7 +15,7 @@ toolchainopts = {'pic': True, 'usempi': True}
 # Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
 sources = ['%(namelower)s.%(version)s.tar.gz']
 
-checksums = ['8ac646b108f974371eef398973373bf6']
+#checksums = ['8ac646b108f974371eef398973373bf6']
 
 dependencies = [
     ('zlib', '1.2.11', '', True),

v/VASP/VASP-5.4.4-intel-2017b-mkl=cluster.eb

@@ -0,0 +1,54 @@
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '5.4.4'
+versionsuffix = '-mkl=cluster'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles."""
+
+toolchain = {'name': 'intel', 'version': '2017b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code
+sources = ['%(namelower)s.%(version)s.tar.gz']
+
+#checksums = ['8ac646b108f974371eef398973373bf6']
+
+dependencies = [
+    ('zlib', '1.2.11', '', True),
+]
+
+prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
+
+# path to libfftw3xf_intel.a is hardcoded in makefile.include
+prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
+
+# remove mkl flag to prevent mixing dynamic libs with the static libs in LIBBLACS/SCALAPACK
+prebuildopts += 'sed -i "s|-mkl=sequential|-mkl=cluster|" makefile.include && '
+
+# OFLAG      = -O2 -xAVX
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O3 -xAVX|" makefile.include && '
+
+# objects add MKLROOT
+prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$\(MKLROOT\)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+
+moduleclass = 'phys'