new file: h/hwloc/hwloc-2.0.4-GCC-6.3.0-2.27.eb

new file:   l/libpciaccess/libpciaccess-0.14-GCC-6.3.0-2.27.eb
	new file:   o/ORCA/ORCA-4.1.1-OpenMPI-2.1.5.eb
	new file:   o/ORCA/ORCA-4.1.2-OpenMPI-2.1.5.eb
	new file:   o/OpenMPI/OpenMPI-2.1.5-GCC-6.3.0-2.27.eb

h/hwloc/hwloc-2.0.4-GCC-6.3.0-2.27.eb

@@ -0,0 +1,46 @@
+#IT4Innovations 2019
+
+easyblock = 'ConfigureMake'
+
+name = 'hwloc'
+version = '2.0.4'
+
+homepage = 'https://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': '6.3.0-2.27'}
+
+# need to build with -fno-tree-vectorize to avoid segfaulting lstopo on Intel Skylake
+# cfr. https://github.com/open-mpi/hwloc/issues/315
+toolchainopts = {'vectorize': False}
+
+source_urls = ['https://www.open-mpi.org/software/hwloc/v%(version_major_minor)s/downloads/']
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('numactl', '2.0.12'),
+    ('libxml2', '2.9.9', '', True),
+    ('libpciaccess', '0.14'),
+]
+
+configopts = "--enable-libnuma=$EBROOTNUMACTL "
+configopts += "--disable-cairo --disable-opencl --disable-cuda --disable-nvml --disable-gl --disable-libudev "
+
+sanity_check_paths = {
+    'files': ['bin/lstopo', 'include/hwloc/linux.h',
+              'lib/libhwloc.%s' % SHLIB_EXT],
+    'dirs': ['share/man/man3'],
+}
+sanity_check_commands = ['lstopo']
+
+moduleclass = 'system'

l/libpciaccess/libpciaccess-0.14-GCC-6.3.0-2.27.eb

@@ -0,0 +1,27 @@
+# IT4Innvoations 2019
+
+easyblock = 'ConfigureMake'
+
+name = 'libpciaccess'
+version = '0.14'
+
+homepage = 'http://cgit.freedesktop.org/xorg/lib/libpciaccess/'
+description = """Generic PCI access library."""
+
+toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
+
+source_urls = ['https://www.x.org/releases/individual/lib/']
+sources = [SOURCE_TAR_GZ]
+checksums = ['8d86e64893917be3dfb1c5e837888d1275399c818783474002203d751312b03c']
+
+builddependencies = [
+    ('Autotools', '20180311', '', True),
+    ('xorg-macros', '1.19.1', '', True),
+]
+
+sanity_check_paths = {
+    'files': ['include/pciaccess.h', 'lib/libpciaccess.a'],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'system'

o/ORCA/ORCA-4.1.1-OpenMPI-2.1.5.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 2019
+
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '4.1.1'
+versionsuffix = '-OpenMPI-2.1.5'
+
+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 = {'name': 'dummy', 'version': ''}
+
+# Download from https://orcaforum.kofo.mpg.de
+sources = ['orca_4_1_1_linux_x86-64_openmpi215.tar.xz']
+checksums = ['30dcbf83adbb766b512fa22e800122ae']
+
+dependencies = [('OpenMPI', '2.1.5', '-GCC-6.3.0-2.27')]
+
+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/ORCA/ORCA-4.1.2-OpenMPI-2.1.5.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 2019
+
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '4.1.2'
+versionsuffix = '-OpenMPI-2.1.5'
+
+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 = {'name': 'dummy', 'version': ''}
+
+# Download from https://orcaforum.kofo.mpg.de
+sources = ['orca_4_1_2_linux_x86-64_openmpi215.tar.xz']
+checksums = ['30dcbf83adbb766b512fa22e800122ae']
+
+dependencies = [('OpenMPI', '2.1.5', '-GCC-6.3.0-2.27')]
+
+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-2.1.5-GCC-6.3.0-2.27.eb

@@ -0,0 +1,53 @@
+# IT4Innovations 2019
+
+easyblock = 'ConfigureMake'
+
+name = 'OpenMPI'
+version = '2.1.5'
+
+homepage = 'http://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3.1 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
+
+source_urls = [
+    'http://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('hwloc', '1.11.7')
+]
+
+# for PBS Pro 13
+preconfigopts = 'export LIBS="-ldl" && '
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+# suppress failure modes in relation to mpirun path
+configopts += '--enable-mpirun-prefix-by-default '
+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
+
+# needed for --with-verbs
+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': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+                }
+
+moduleclass = 'mpi'