Merge branch 'easyconfigs-it4i-anselm'

i/imkl/imkl-2017.1.132-iompi-2017a.eb

@@ -28,11 +28,11 @@ postinstallcmds = [
     'tar xvzf %(installdir)s/mkl/examples/examples_core_f.tgz -C %(installdir)s/mkl/examples/',
     'tar xvzf %(installdir)s/mkl/examples/examples_f95.tgz -C %(installdir)s/mkl/examples/',
     'tar xvzf %(installdir)s/mkl/examples/examples_mic_c.tgz -C %(installdir)s/mkl/examples/',
-    'tar xvzf %(installdir)s/mkl/examples/examples_mic_f.tgz -C %(installdir)s/mkl/examples/'
+    'tar xvzf %(installdir)s/mkl/examples/examples_mic_f.tgz -C %(installdir)s/mkl/examples/',
 ]
 
 modextravars = {
-    'MKL_EXAMPLES': ''%(installdir)s/mkl/examples/',
+    'MKL_EXAMPLES': '%(installdir)s/mkl/examples/',
 }
 
 moduleclass = 'numlib'

i/iomkl/iomkl-2017a.eb

@@ -0,0 +1,22 @@
+easyblock = "Toolchain"
+
+name = 'iomkl'
+version = '2017a'
+
+homepage = 'http://software.intel.com/en-us/intel-cluster-toolkit-compiler/'
+description = """Intel Cluster Toolchain Compiler Edition provides Intel C/C++ and Fortran compilers, Intel MKL &
+ OpenMPI."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+compver = '2017.1.132'
+gccsuff = '-GCC-6.3.0-2.27'
+
+dependencies = [
+    ('icc', compver, gccsuff),
+    ('ifort', compver, gccsuff),
+    ('OpenMPI', '1.10.7', gccsuff, True),
+    ('imkl', '2017.1.132', '', ('iompi', version)),
+]
+
+moduleclass = 'toolchain'

i/iompi/iompi-2017a.eb

@@ -0,0 +1,21 @@
+# This is an easyconfig file for EasyBuild, see http://hpcugent.github.io/easybuild
+easyblock = "Toolchain"
+
+name = 'iompi'
+version = '2017a'
+
+homepage = 'http://software.intel.com/en-us/intel-cluster-toolkit-compiler/'
+description = """Intel C/C++ and Fortran compilers, alongside Open MPI."""
+
+toolchain = {'name': 'dummy', 'version': 'dummy'}
+
+compver = '2017.1.132'
+compversuff = '-GCC-6.3.0-2.27'
+
+dependencies = [
+    ('icc', compver, compversuff),
+    ('ifort', compver, compversuff),
+    ('OpenMPI', '1.10.7', compversuff, True),
+]
+
+moduleclass = 'toolchain'

n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-2015-10-20-Python-2.7.13.eb

@@ -0,0 +1,36 @@
+name = 'NWChem'
+version = '6.6.revision27746'
+verdate = '2015-10-20'
+versionsuffix = '-%s-Python-%%(pyver)s' % verdate
+
+homepage = 'http://www.nwchem-sw.org'
+description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
+ their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
+ parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
+ NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
+ combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
+ and relativity."""
+
+toolchain = {'name': 'intel', 'version': '2017a'}
+toolchainopts = {'i8': True}
+
+source_urls = ['http://www.nwchem-sw.org/download.php?f=']
+sources = ['Nwchem-%%(version)s-src.%s.tar.bz2' % verdate]
+
+patches = [
+    'NWChem_fix-date.patch',
+    'NWChem-%(version)s-parallelbuild.patch',
+]
+
+dependencies = [('Python', '2.7.13', '', True)]
+
+# This easyconfig is using the default for armci_network (OPENIB) and
+# thus needs infiniband libraries.
+osdependencies = [
+    ('libibverbs-dev', 'libibverbs-devel'),
+    ('libibumad-dev', 'libibumad-devel'),
+]
+
+modules = 'all python'
+
+moduleclass = 'chem'

n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-Python-2.7.13.eb

@@ -0,0 +1,36 @@
+name = 'NWChem'
+version = '6.6.revision27746'
+verdate = '2015-10-20'
+versionsuffix = '-%s-Python-%%(pyver)s' % verdate
+
+homepage = 'http://www.nwchem-sw.org'
+description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
+ their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
+ parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
+ NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
+ combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
+ and relativity."""
+
+toolchain = {'name': 'iomkl', 'version': '2017a'}
+toolchainopts = {'i8': True}
+
+source_urls = ['http://www.nwchem-sw.org/download.php?f=']
+sources = ['Nwchem-%%(version)s-src.%s.tar.bz2' % verdate]
+
+patches = [
+    'NWChem_fix-date.patch',
+    'NWChem-%(version)s-parallelbuild.patch',
+]
+
+dependencies = [('Python', '2.7.13', '', True)]
+
+# This easyconfig is using the default for armci_network (OPENIB) and
+# thus needs infiniband libraries.
+osdependencies = [
+    ('libibverbs-dev', 'libibverbs-devel'),
+    ('libibumad-dev', 'libibumad-devel'),
+]
+
+modules = 'all python'
+
+moduleclass = 'chem'

s/SLEPc/SLEPc-3.7.4-intel-2017a.eb

@@ -0,0 +1,33 @@
+easyblock = 'ConfigureMake'
+name = 'SLEPc'
+version = '3.7.4'
+
+homepage = 'http://www.grycap.upv.es/slepc/'
+description = """SLEPc (Scalable Library for Eigenvalue Problem Computations) is a software library for the solution of
+ large scale sparse eigenvalue problems on parallel computers. It is an extension of PETSc and can be used for either
+ standard or generalized eigenproblems, with real or complex arithmetic. It can also be used for computing a partial
+ SVD of a large, sparse, rectangular matrix, and to solve quadratic eigenvalue problems."""
+
+toolchain = {'name': 'intel', 'version': '2017a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['http://www.grycap.upv.es/slepc/download/download.php?filename=']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+	('PETSc', '3.7.5', '-it4i'),
+	('hwloc', '1.11.7', '', ('GCC', '6.3.0-2.27')),
+]
+
+maxparallel = 0
+
+buildopts = 'SLEPC_DIR=$PWD'
+
+sanity_check_paths = {
+                    'files':[],
+                    'dirs':["include", "lib", "share"]
+                   }
+
+runtest = 'SLEPC_DIR=$PWD test'
+
+moduleclass = 'numlib'