From 6cd30e23bb0d71b7cf26ebb9394d4b411670deb9 Mon Sep 17 00:00:00 2001 From: easybuild Date: Tue, 13 Jun 2017 14:26:49 +0200 Subject: [PATCH] modified: i/imkl/imkl-2017.1.132-iompi-2017a.eb new file: i/iomkl/iomkl-2017a.eb new file: i/iompi/iompi-2017a.eb new file: n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-2015-10-20-Python-2.7.13.eb new file: n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-Python-2.7.13.eb new file: s/SLEPc/SLEPc-3.7.4-intel-2017a.eb --- i/imkl/imkl-2017.1.132-iompi-2017a.eb | 4 +-- i/iomkl/iomkl-2017a.eb | 22 ++++++++++++ i/iompi/iompi-2017a.eb | 21 +++++++++++ ...46-iomkl-2017a-2015-10-20-Python-2.7.13.eb | 36 +++++++++++++++++++ ...revision27746-iomkl-2017a-Python-2.7.13.eb | 36 +++++++++++++++++++ s/SLEPc/SLEPc-3.7.4-intel-2017a.eb | 33 +++++++++++++++++ 6 files changed, 150 insertions(+), 2 deletions(-) create mode 100644 i/iomkl/iomkl-2017a.eb create mode 100644 i/iompi/iompi-2017a.eb create mode 100644 n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-2015-10-20-Python-2.7.13.eb create mode 100644 n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-Python-2.7.13.eb create mode 100644 s/SLEPc/SLEPc-3.7.4-intel-2017a.eb diff --git a/i/imkl/imkl-2017.1.132-iompi-2017a.eb b/i/imkl/imkl-2017.1.132-iompi-2017a.eb index 3d8661e0..4d3ed205 100644 --- a/i/imkl/imkl-2017.1.132-iompi-2017a.eb +++ b/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' diff --git a/i/iomkl/iomkl-2017a.eb b/i/iomkl/iomkl-2017a.eb new file mode 100644 index 00000000..37d32c65 --- /dev/null +++ b/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' diff --git a/i/iompi/iompi-2017a.eb b/i/iompi/iompi-2017a.eb new file mode 100644 index 00000000..6923778c --- /dev/null +++ b/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' diff --git a/n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-2015-10-20-Python-2.7.13.eb b/n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-2015-10-20-Python-2.7.13.eb new file mode 100644 index 00000000..565b5816 --- /dev/null +++ b/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' diff --git a/n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-Python-2.7.13.eb b/n/NWChem/NWChem-6.6.revision27746-iomkl-2017a-Python-2.7.13.eb new file mode 100644 index 00000000..6d3290c0 --- /dev/null +++ b/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' diff --git a/s/SLEPc/SLEPc-3.7.4-intel-2017a.eb b/s/SLEPc/SLEPc-3.7.4-intel-2017a.eb new file mode 100644 index 00000000..91d1c9f7 --- /dev/null +++ b/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'