diff --git a/Golden_Repo/2019a/a/ABINIT/ABINIT-8.10.2-gomkl-2019a.eb b/Golden_Repo/2019a/a/ABINIT/ABINIT-8.10.2-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..c62adc26f59552675e6492d7a744e3bf34cb7a01 --- /dev/null +++ b/Golden_Repo/2019a/a/ABINIT/ABINIT-8.10.2-gomkl-2019a.eb @@ -0,0 +1,83 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild +# +# Copyright:: Copyright 2013-2014 The Cyprus Institute +# Authors:: Thekla Loizou <t.loizou@cyi.ac.cy> +# License:: MIT/GPL +# +## + +easyblock = 'ConfigureMake' + +name = 'ABINIT' +version = '8.10.2' + +homepage = 'http://www.abinit.org/' +description = """ +ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of +systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using +pseudopotentials and a planewave or wavelet basis. +""" + +examples = """An example input and the corresponding submission scripts are given in + + $EBROOTABINIT/examples/ + +Detailed information about this input file can be found in the ABINIT tutorial + http://www.abinit.org/doc/helpfiles/for-v8.4/tutorial/lesson_basepar.html#4 + +To run the example copy this directory into a local directory and submit the job with + + sbatch job_abinit_example_par1_XXX.sh +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'usempi': True, 'openmp': True} + +# eg. http://ftp.abinit.org/abinit-7.0.5_x86_64_linux_gnu4.5.bz2 +source_urls = [ + 'http://ftp.abinit.org/', + 'https://www.abinit.org/sites/default/files/packages/' +] + +sources = [ + SOURCELOWER_TAR_GZ, + 'abinit_examples.tar.gz' +] + +patches = [ + 'abinit_8.10.1_gsl.patch' +] + +preconfigopts = 'export FCFLAGS="-ffree-line-length-none $FCFLAGS" && ' + +configopts = '--enable-mpi --enable-mpi-io --with-mpi-prefix=$EBROOTPSMPI --enable-fallbacks ' +configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" --with-netcdf-libs="-L$EBROOTNETCDF/lib -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdf -lnetcdff" ' +configopts += '--with-fft-libs="-L$EBROOTFFTW/lib -lfftw3_omp -lfftw3 -lfftw3f_omp -lfftw3f" --with-fft-flavor=fftw3-threads ' +configopts += '--with-trio-flavor="netcdf" ' +configopts += '--with-etsf-io-libs="-L$EBROOTETSF_IO/lib -letsf_io_utils -letsf_io -letsf_io_low_level" --with-etsf-io-incs="-I$EBROOTETSF_IO/include/intel" ' +configopts += '--with-linalg-flavor="mkl" --with-linalg-libs="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_core -lmkl_intel_lp64 -lmkl_intel_thread -lpthread" ' +configopts += '--with-math-flavor="gsl" --with-math-incs="-I$EBROOTGSL/include" --with-math-libs="-L$EBROOTGSL/lib -lgsl -lgslcblas" ' +configopts += '--with-dft-flavor="libxc" --with-libxc-incs="-I$EBROOTLIBXC/include" --with-libxc-libs="-L$EBROOTLIBXC/lib -lxc -lxcf90" ' +configopts += '--enable-gw-dpc --enable-openmp ' + +dependencies = [ + ('netCDF', '4.6.3'), + ('netCDF-Fortran', '4.4.5'), + ('FFTW', '3.3.8'), + ('libxc', '3.0.1'), + ('GSL', '2.5'), +] + +postinstallcmds = [ + 'cp -Rf %(builddir)s/examples %(installdir)s/ ', +] + +sanity_check_paths = { + 'files': ["bin/abinit"], + 'dirs': [] +} + +moduleclass = 'chem' diff --git a/Golden_Repo/2019a/a/ABINIT/ABINIT-8.10.2-iomkl-2019a.eb b/Golden_Repo/2019a/a/ABINIT/ABINIT-8.10.2-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..a527729fd59d290030e503f978f3e386299c2762 --- /dev/null +++ b/Golden_Repo/2019a/a/ABINIT/ABINIT-8.10.2-iomkl-2019a.eb @@ -0,0 +1,83 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild +# +# Copyright:: Copyright 2013-2014 The Cyprus Institute +# Authors:: Thekla Loizou <t.loizou@cyi.ac.cy> +# License:: MIT/GPL +# +## + +easyblock = 'ConfigureMake' + +name = 'ABINIT' +version = '8.10.2' + +homepage = 'http://www.abinit.org/' +description = """ +ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of +systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using +pseudopotentials and a planewave or wavelet basis. +""" + +examples = """An example input and the corresponding submission scripts are given in + + $EBROOTABINIT/examples/ + +Detailed information about this input file can be found in the ABINIT tutorial + http://www.abinit.org/doc/helpfiles/for-v8.4/tutorial/lesson_basepar.html#4 + +To run the example copy this directory into a local directory and submit the job with + + sbatch job_abinit_example_par1_XXX.sh +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'usempi': True, 'openmp': True} + +# eg. http://ftp.abinit.org/abinit-7.0.5_x86_64_linux_gnu4.5.bz2 +source_urls = [ + 'http://ftp.abinit.org/', + 'https://www.abinit.org/sites/default/files/packages/' +] + +sources = [ + SOURCELOWER_TAR_GZ, + 'abinit_examples.tar.gz' +] + +patches = [ + 'abinit_8.10.1_gsl.patch' +] + +#preconfigopts = 'export FCFLAGS="-ffree-line-length-none $FCFLAGS" && ' + +configopts = '--enable-mpi --enable-mpi-io --with-mpi-prefix=$EBROOTPSMPI --enable-fallbacks ' +configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" --with-netcdf-libs="-L$EBROOTNETCDF/lib -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdf -lnetcdff" ' +configopts += '--with-fft-libs="-L$EBROOTFFTW/lib -lfftw3_omp -lfftw3 -lfftw3f_omp -lfftw3f" --with-fft-flavor=fftw3-threads ' +configopts += '--with-trio-flavor="netcdf" ' +configopts += '--with-etsf-io-libs="-L$EBROOTETSF_IO/lib -letsf_io_utils -letsf_io -letsf_io_low_level" --with-etsf-io-incs="-I$EBROOTETSF_IO/include/intel" ' +configopts += '--with-linalg-flavor="mkl" --with-linalg-libs="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_core -lmkl_intel_lp64 -lmkl_intel_thread -lpthread" ' +configopts += '--with-math-flavor="gsl" --with-math-incs="-I$EBROOTGSL/include" --with-math-libs="-L$EBROOTGSL/lib -lgsl -lgslcblas" ' +configopts += '--with-dft-flavor="libxc" --with-libxc-incs="-I$EBROOTLIBXC/include" --with-libxc-libs="-L$EBROOTLIBXC/lib -lxc -lxcf90" ' +configopts += '--enable-gw-dpc --enable-openmp ' + +dependencies = [ + ('netCDF', '4.6.3'), + ('netCDF-Fortran', '4.4.5'), + ('FFTW', '3.3.8'), + ('libxc', '3.0.1'), + ('GSL', '2.5'), +] + +postinstallcmds = [ + 'cp -Rf %(builddir)s/examples %(installdir)s/ ', +] + +sanity_check_paths = { + 'files': ["bin/abinit"], + 'dirs': [] +} + +moduleclass = 'chem' diff --git a/Golden_Repo/2019a/a/ARPACK-NG/ARPACK-NG-3.7.0-gomkl-2019a.eb b/Golden_Repo/2019a/a/ARPACK-NG/ARPACK-NG-3.7.0-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..03146add9144fdd4232fe3a85fbf33500a44b5dc --- /dev/null +++ b/Golden_Repo/2019a/a/ARPACK-NG/ARPACK-NG-3.7.0-gomkl-2019a.eb @@ -0,0 +1,61 @@ +easyblock = 'ConfigureMake' + +name = 'ARPACK-NG' +version = '3.7.0' + +homepage = 'http://forge.scilab.org/index.php/p/arpack-ng/' +description = """ARPACK-NG is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems. + +libarpack.a and libparpack.a have been installed in $EBROOTARPACKMINNG. + +In addition the variables ARPACK_ROOT, ARPACK_LIB, PARPACK_ROOT, and PARPACK_LIB are set. +""" + +examples = 'Examples can be found in $ARPACK_ROOT/EXAMPLES' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'opt': True, 'optarch': True, 'pic': True, 'usempi': True} + +source_urls = ['https://github.com/opencollab/arpack-ng/archive/'] +sources = ["%(version)s.tar.gz"] + +patches = [ + 'ARPACK-NG-%(version)s-install-arpack-examples.patch' +] + +builddependencies = [ + ('Autotools','20180311'), + ('pkg-config','0.29.2') +] + +preconfigopts = 'sh bootstrap &&' +configopts = '--enable-mpi --with-pic --with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK"' + +postinstallcmds = [ + "cp -r EXAMPLES %(installdir)s/EXAMPLES", + "cp -r PARPACK/EXAMPLES/MPI %(installdir)s/EXAMPLES/PARPACK", + "mv %(installdir)s/EXAMPLES/Makefile_band %(installdir)s/EXAMPLES/BAND", + "mv %(installdir)s/EXAMPLES/Makefile_complex %(installdir)s/EXAMPLES/COMPLEX", + "mv %(installdir)s/EXAMPLES/Makefile_nonsym %(installdir)s/EXAMPLES/NONSYM", + "mv %(installdir)s/EXAMPLES/Makefile_parpack %(installdir)s/EXAMPLES/PARPACK", + "mv %(installdir)s/EXAMPLES/Makefile_simple %(installdir)s/EXAMPLES/SIMPLE", + "mv %(installdir)s/EXAMPLES/Makefile_svd %(installdir)s/EXAMPLES/SVD", + "mv %(installdir)s/EXAMPLES/Makefile_sym %(installdir)s/EXAMPLES/SYM", + "rm %(installdir)s/EXAMPLES/*orig" +] + +sanity_check_paths = { + 'files': ["lib/libarpack.a", "lib/libparpack.a", "lib/libarpack.so", "lib/libparpack.so"], + 'dirs': [] +} + +modextravars = { + 'ARPACK_ROOT': '%(installdir)s' , + 'PARPACK_ROOT': '%(installdir)s' , + 'ARPACK_LIB': '%(installdir)s/lib' , + 'PARPACK_LIB': '%(installdir)s/lib' +} + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/a/ARPACK-NG/ARPACK-NG-3.7.0-iomkl-2019a.eb b/Golden_Repo/2019a/a/ARPACK-NG/ARPACK-NG-3.7.0-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..160c7982faf4d78c3a0d91d3aeef0bfb1831b561 --- /dev/null +++ b/Golden_Repo/2019a/a/ARPACK-NG/ARPACK-NG-3.7.0-iomkl-2019a.eb @@ -0,0 +1,61 @@ +easyblock = 'ConfigureMake' + +name = 'ARPACK-NG' +version = '3.7.0' + +homepage = 'http://forge.scilab.org/index.php/p/arpack-ng/' +description = """ARPACK-NG is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems. + +libarpack.a and libparpack.a have been installed in $EBROOTARPACKMINNG. + +In addition the variables ARPACK_ROOT, ARPACK_LIB, PARPACK_ROOT, and PARPACK_LIB are set. +""" + +examples = 'Examples can be found in $ARPACK_ROOT/EXAMPLES' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'opt': True, 'optarch': True, 'pic': True, 'usempi': True} + +source_urls = ['https://github.com/opencollab/arpack-ng/archive/'] +sources = ["%(version)s.tar.gz"] + +patches = [ + 'ARPACK-NG-%(version)s-install-arpack-examples.patch' +] + +builddependencies = [ + ('Autotools','20180311'), + ('pkg-config','0.29.2') +] + +preconfigopts = 'sh bootstrap &&' +configopts = '--enable-mpi --with-pic --with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK"' + +postinstallcmds = [ + "cp -r EXAMPLES %(installdir)s/EXAMPLES", + "cp -r PARPACK/EXAMPLES/MPI %(installdir)s/EXAMPLES/PARPACK", + "mv %(installdir)s/EXAMPLES/Makefile_band %(installdir)s/EXAMPLES/BAND", + "mv %(installdir)s/EXAMPLES/Makefile_complex %(installdir)s/EXAMPLES/COMPLEX", + "mv %(installdir)s/EXAMPLES/Makefile_nonsym %(installdir)s/EXAMPLES/NONSYM", + "mv %(installdir)s/EXAMPLES/Makefile_parpack %(installdir)s/EXAMPLES/PARPACK", + "mv %(installdir)s/EXAMPLES/Makefile_simple %(installdir)s/EXAMPLES/SIMPLE", + "mv %(installdir)s/EXAMPLES/Makefile_svd %(installdir)s/EXAMPLES/SVD", + "mv %(installdir)s/EXAMPLES/Makefile_sym %(installdir)s/EXAMPLES/SYM", + "rm %(installdir)s/EXAMPLES/*orig" +] + +sanity_check_paths = { + 'files': ["lib/libarpack.a", "lib/libparpack.a", "lib/libarpack.so", "lib/libparpack.so"], + 'dirs': [] +} + +modextravars = { + 'ARPACK_ROOT': '%(installdir)s' , + 'PARPACK_ROOT': '%(installdir)s' , + 'ARPACK_LIB': '%(installdir)s/lib' , + 'PARPACK_LIB': '%(installdir)s/lib' +} + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/b/buildenv/buildenv-gomkl-gomkl-2019a.eb b/Golden_Repo/2019a/b/buildenv/buildenv-gomkl-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..3101020882fbee34255fa08b90ce653a2b033425 --- /dev/null +++ b/Golden_Repo/2019a/b/buildenv/buildenv-gomkl-gomkl-2019a.eb @@ -0,0 +1,17 @@ +easyblock = 'BuildEnv' + +name = 'buildenv' + +toolchain = {'name': 'gomkl', 'version': '2019a'} + +version = toolchain['name'] + +homepage = 'None' +description = """This module sets a group of environment variables for compilers, linkers, maths libraries, etc., that + you can use to easily transition between toolchains when building your software. To query the variables being set + please use: module show <this module name> +""" + +site_contacts = 'sc@fz-juelich.de' + +moduleclass = 'devel' diff --git a/Golden_Repo/2019a/b/buildenv/buildenv-iomkl-iomkl-2019a.eb b/Golden_Repo/2019a/b/buildenv/buildenv-iomkl-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..c7db4a61a50fc87a5b0c142f84a132578dc5a281 --- /dev/null +++ b/Golden_Repo/2019a/b/buildenv/buildenv-iomkl-iomkl-2019a.eb @@ -0,0 +1,17 @@ +easyblock = 'BuildEnv' + +name = 'buildenv' + +toolchain = {'name': 'iomkl', 'version': '2019a'} + +version = toolchain['name'] + +homepage = 'None' +description = """This module sets a group of environment variables for compilers, linkers, maths libraries, etc., that + you can use to easily transition between toolchains when building your software. To query the variables being set + please use: module show <this module name> +""" + +site_contacts = 'sc@fz-juelich.de' + +moduleclass = 'devel' diff --git a/Golden_Repo/2019a/c/CP2K/CP2K-7.1.0-iomkl-2019a.eb b/Golden_Repo/2019a/c/CP2K/CP2K-7.1.0-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..4b66bba368a42ddd800c56d6c01f8f945112ca43 --- /dev/null +++ b/Golden_Repo/2019a/c/CP2K/CP2K-7.1.0-iomkl-2019a.eb @@ -0,0 +1,70 @@ +name = 'CP2K' +version = '7.1.0' + +homepage = 'http://www.cp2k.org/' +description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular + simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different + methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and + classical pair and many-body potentials. +""" + +site_contacts = 'th.mueller@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'pic': True} + +dbcsr_version = '2.0.1' + +sources = [ + 'v%(version)s.tar.gz', + 'v%s.tar.gz' % dbcsr_version, +] +source_urls = [ + 'https://github.com/cp2k/cp2k/archive/', + 'https://github.com/cp2k/dbcsr/archive/' +] + +patches = [ + 'CP2K-7.1_fftw3_lib.patch', +] + +dependencies = [ + ('Libint', '2.7.0-beta.2','_cp2k_lmax5'), + ('libxc', '4.3.4'), + ('PLUMED', '2.5.3'), + ('ELPA', '2018.11.001'), + ('libxsmm', '1.14'), + ('FFTW', '3.3.8'), +] + +builddependencies = [ + ('flex', '2.6.4'), + ('Bison', '3.3.2'), +] + +# Add PLUMED support +plumed = True + +# Add ELPA support +elpa = True + +# Disable CUDA +cuda = False + +# explicit unrolled loops up to __MAX_CONTR, 4 gives excessive compiler times +configopts = '-D__MAX_CONTR=3' + +# popt or psmp +type = 'psmp' + +# run tests separately (2 nodes of juwels approx 1 hour) +runtest = False + +# regression test reports failures +ignore_regtest_fails = False + +modextravars = { + 'CP2K_DATA_DIR': '%(installdir)s/data', +} + +moduleclass = 'chem' diff --git a/Golden_Repo/2019a/c/CPMD/CPMD-4.3-iomkl-2019a.eb b/Golden_Repo/2019a/c/CPMD/CPMD-4.3-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..345c227923e1bd01cd3c9f56da5d59a566251f4c --- /dev/null +++ b/Golden_Repo/2019a/c/CPMD/CPMD-4.3-iomkl-2019a.eb @@ -0,0 +1,47 @@ +name = 'CPMD' +version = '4.3' + +homepage = 'http://cpmd.org' +description = """The CPMD code is a parallelized plane wave / pseudopotential +implementation of Density Functional Theory, particularly designed for +ab-initio molecular dynamics. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'usempi': True} + +# This package requires registration prior to download. Having registered, +# you can download the source code from http://cpmd.org/download, then put +# it in your local sources directory. +sources = [ + '%(namelower)s-v%(version)s.tar.gz', + 'pseudo-extlib.tar.gz', + 'pseudo_std.tar.gz', + 'pseudo_vdb.tar.gz' +] + +patches = [ + '%(namelower)s-v%(version)s-4612.patch', + '%(namelower)s-v%(version)s-4615.patch', + '%(namelower)s-v%(version)s-4616.patch', + '%(namelower)s-v%(version)s-4621.patch', + '%(namelower)s-v%(version)s-4624.patch', + 'cppflags.patch' +] + +prefix_opt = '-DEST=' + +group = "cpmd" + +sanity_check_paths = { + 'files': ['bin/cpmd.x', 'lib/libcpmd.a'], + 'dirs': ['bin', 'lib'], +} + +modloadmsg = 'MPI-Version: cpmd.x \n' +modloadmsg += '\n' +modloadmsg += 'NOTE: This software is restricted to members of the group cpmd\n' + +moduleclass = 'chem' diff --git a/Golden_Repo/2019a/e/ELPA/ELPA-2016.05.004-gomkl-2019a.eb b/Golden_Repo/2019a/e/ELPA/ELPA-2016.05.004-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..5c3bfa9a34482f8c6747d5410c90ac9735cca1d8 --- /dev/null +++ b/Golden_Repo/2019a/e/ELPA/ELPA-2016.05.004-gomkl-2019a.eb @@ -0,0 +1,75 @@ +name = 'ELPA' +version = '2016.05.004' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications. ELPA has been installed as module in +$EBROOTELPA ($ELPA_ROOT is also defined). This installation is the pure MPI version. + +Several assembly kernels have been compiled. They can be chosen at runtime when calling the library or +with the environment variables REAL_ELPA_KERNEL or COMPLEX_ELPA_KERNEL. + +An example is +export REAL_ELPA_KERNEL=REAL_ELPA_KERNEL_GENERIC +which chooses the generic real kernel for elpa2. +""" + +usage = """You can get an overview over the available kernels by loading ELPA and then submitting a batch job with + +srun --ntasks=1 $EBROOTELPA/bin/elpa2_print_kernels + +Programs using this ELPA library have to be compiled with + +-I$ELPA_INCLUDE/ -I$ELPA_INCLUDE/elpa -I$ELPA_MODULES + +and linked with + +-L$EBROOTELPA/lib -lelpa -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 +-lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lstdc++ +""" + +examples = 'Examples can be found in $EBROOTELPA/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + 'ELPA-%(version)s_install-libelpatest.patch', +] + +builddependencies = [ + # Can't use Autotools 20180311, since Automake 1.16.1 doesn't correctly detect the fortran dependencies + #('Autotools', '20180311'), + ('Autoconf', '2.69'), + ('libtool', '2.4.6'), + ('Automake', '1.15.1'), +] + +with_mpi= True +with_openmp = True +with_single = False + +# The sed command is needed to make sure that libtool doesn't swallow -module, leaving a broken line passed to the +# compiler. This is important just for ifort >= 2019, since it doesn't accept -mod as a flag, just -module or -Module +#preconfigopts = 'autoreconf && sed -i s/"\'-module \' -M \'-Am -M\' \'-e m -J \'; do"/"\'-Module \' -M \'-Am -M\' \'-e m -J \'; do"/g configure && ' +postinstallcmds = [ + 'cp config.h config-f90.h %(installdir)s/share/doc/elpa/examples', + # Missing + #'cp %(builddir)s/elpa-%(version)s/test/Fortran/Makefile_examples_pure %(installdir)s/share/doc/elpa/examples', + 'cp %(builddir)s/elpa-%(version)s/test/Fortran/elpa_print_headers.X90 %(installdir)s/share/doc/elpa/examples', + 'cp %(builddir)s/elpa-%(version)s/private_modules/* %(installdir)s/include/elpa-%(version)s/modules' +] + +modextravars = { + 'ELPA_ROOT': '%(installdir)s', + 'ELPAROOT': '%(installdir)s', + 'ELPA_INCLUDE': '%(installdir)s/include/elpa-%(version)s/', + 'ELPA_LIB': '%(installdir)s/lib', + 'ELPA_MODULES': '%(installdir)s/include/elpa-%(version)s/modules' +} + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/e/ELPA/ELPA-2016.05.004-iomkl-2019a.eb b/Golden_Repo/2019a/e/ELPA/ELPA-2016.05.004-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..24e0f0392cf6ab86d1623fcf4ecf5ca3477ff257 --- /dev/null +++ b/Golden_Repo/2019a/e/ELPA/ELPA-2016.05.004-iomkl-2019a.eb @@ -0,0 +1,76 @@ +name = 'ELPA' +version = '2016.05.004' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications. ELPA has been installed as module in +$EBROOTELPA ($ELPA_ROOT is also defined). This installation is the pure MPI version. + +Several assembly kernels have been compiled. They can be chosen at runtime when calling the library or +with the environment variables REAL_ELPA_KERNEL or COMPLEX_ELPA_KERNEL. + +An example is +export REAL_ELPA_KERNEL=REAL_ELPA_KERNEL_GENERIC +which chooses the generic real kernel for elpa2. +""" + +usage = """You can get an overview over the available kernels by loading ELPA and then submitting a batch job with + +srun --ntasks=1 $EBROOTELPA/bin/elpa2_print_kernels + +Programs using this ELPA library have to be compiled with + +-I$ELPA_INCLUDE/ -I$ELPA_INCLUDE/elpa -I$ELPA_MODULES + +and linked with + +-L$EBROOTELPA/lib -lelpa -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 +-lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lstdc++ +""" + +examples = 'Examples can be found in $EBROOTELPA/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + 'ELPA-%(version)s_install-libelpatest.patch', +] + +builddependencies = [ + # Can't use Autotools 20180311, since Automake 1.16.1 doesn't correctly detect the fortran dependencies + #('Autotools', '20180311'), + ('Autoconf', '2.69'), + ('libtool', '2.4.6'), + ('Automake', '1.15.1'), +] + +with_mpi = True +with_openmp = True +with_single = False + +# The sed command is needed to make sure that libtool doesn't swallow -module, leaving a broken line passed to the +# compiler. This is important just for ifort >= 2019, since it doesn't accept -mod as a flag, just -module or -Module +preconfigopts = 'autoreconf && sed -i s/"\'-module \' -M \'-Am -M\' \'-e m -J \'; do"/"\'-Module \' -M \'-Am -M\' \'-e m -J \'; do"/g configure && ' + +postinstallcmds = [ + 'cp config.h config-f90.h %(installdir)s/share/doc/elpa/examples', + # Missing + #'cp %(builddir)s/elpa-%(version)s/test/Fortran/Makefile_examples_pure %(installdir)s/share/doc/elpa/examples', + 'cp %(builddir)s/elpa-%(version)s/test/Fortran/elpa_print_headers.X90 %(installdir)s/share/doc/elpa/examples', + 'cp %(builddir)s/elpa-%(version)s/private_modules/* %(installdir)s/include/elpa-%(version)s/modules' +] + +modextravars = { + 'ELPA_ROOT': '%(installdir)s', + 'ELPAROOT': '%(installdir)s', + 'ELPA_INCLUDE': '%(installdir)s/include/elpa-%(version)s/', + 'ELPA_LIB': '%(installdir)s/lib', + 'ELPA_MODULES': '%(installdir)s/include/elpa-%(version)s/modules' +} + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-gomkl-2019a-single.eb b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-gomkl-2019a-single.eb new file mode 100644 index 0000000000000000000000000000000000000000..2f0f641ebc1127bc9d7a3f5a689297bb51230e78 --- /dev/null +++ b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-gomkl-2019a-single.eb @@ -0,0 +1,96 @@ +name = 'ELPA' +version = '2018.11.001' +versionsuffix = '-single' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications. ELPA has been installed as module in +$EBROOTELPA ($ELPA_ROOT is also defined). This installation +contains the pure MPI version and the hybrid MPI/OpenMP version +in single precision. + +Several assembly kernels have been compiled. They can be chosen at runtime when calling the library or +with the environment variables REAL_ELPA_KERNEL or COMPLEX_ELPA_KERNEL. + +An example is +export REAL_ELPA_KERNEL=REAL_ELPA_KERNEL_GENERIC +which chooses the generic real kernel for elpa2. +""" + +usage = """You can get an overview over the available kernels by loading ELPA and then submitting a batch job with + +srun --ntasks=1 $EBROOTELPA/bin/elpa2_print_kernels + +Programs using this ELPA library have to be compiled with + +-I$ELPA_INCLUDE[_OPENMP]/ -I$ELPA_INCLUDE[_OPENMP]/elpa -I$ELPA_MODULES[_OPENMP] + +and linked with + +-L$EBROOTELPA/lib -lelpa[_openmp] -lmkl_scalapack_lp64 +-lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 +-lmkl_sequential[-lmkl_intel_thread] +-lmkl_core -liomp5 -lpthread -lstdc++ +""" + +examples = 'Examples can be found in $EBROOTELPA/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + 'ELPA-%(version)s_install-libelpatest.patch', +] + +builddependencies = [ + ('Autotools', '20180311'), +] + +preconfigopts = 'export LDFLAGS="-lm $LDFLAGS" && ' + +with_mpi= True +with_openmp = True +with_single = True + +postinstallcmds = [ + 'mkdir -p %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/C/ %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/Fortran/ %(installdir)s/examples/', + 'rm %(installdir)s/examples/Fortran/*.o', + 'rm %(installdir)s/examples/Fortran/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa2/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/*.o', + 'rm %(installdir)s/examples/C/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa2/legacy_interface/*.o', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/test_real.F90 %(installdir)s/examples/test_real_e1.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_2stage/src/test_real2.F90 %(installdir)s/examples/test_real_e2.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_pure %(installdir)s/examples/Makefile_pure', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_hybrid %(installdir)s/examples/Makefile_hybrid', + 'cp config.h config-f90.h %(installdir)s/include/elpa-%(version)s/elpa/', + 'cp %(builddir)s/elpa-%(version)s/private_modules/* %(installdir)s/include/elpa-%(version)s/modules', + 'cp %(builddir)s/elpa-%(version)s/test_modules/* %(installdir)s/include/elpa-%(version)s/modules', +] + +modextravars = { + 'ELPA_ROOT': '%(installdir)s', + 'ELPAROOT': '%(installdir)s', + 'ELPA_INCLUDE': '%(installdir)s/include/elpa-%(version)s/', + 'ELPA_INCLUDE_OPENMP': '%(installdir)s/include/elpa_openmp-%(version)s/', + 'ELPA_LIB': '%(installdir)s/lib', + 'ELPA_LIB_OPENMP': '%(installdir)s/lib', + 'ELPA_MODULES': '%(installdir)s/include/elpa-%(version)s/modules', + 'ELPA_MODULES_OPENMP': '%(installdir)s/include/elpa_openmp-%(version)s/modules', +} + +modloadmsg = """ +Notice: If you want to use OpenMP threads you have to set +$ export ELPA_DEFAULT_omp=<number of threads per MPI process> +""" + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-gomkl-2019a.eb b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..44f02217c4cec5ad72f801471b816331d1a5e387 --- /dev/null +++ b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-gomkl-2019a.eb @@ -0,0 +1,94 @@ +name = 'ELPA' +version = '2018.11.001' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications. ELPA has been installed as module in +$EBROOTELPA ($ELPA_ROOT is also defined). This installation +contains the pure MPI version and the hybrid MPI/OpenMP version. + +Several assembly kernels have been compiled. They can be chosen at runtime when calling the library or +with the environment variables REAL_ELPA_KERNEL or COMPLEX_ELPA_KERNEL. + +An example is +export REAL_ELPA_KERNEL=REAL_ELPA_KERNEL_GENERIC +which chooses the generic real kernel for elpa2. +""" + +usage = """You can get an overview over the available kernels by loading ELPA and then submitting a batch job with + +srun --ntasks=1 $EBROOTELPA/bin/elpa2_print_kernels + +Programs using this ELPA library have to be compiled with + +-I$ELPA_INCLUDE[_OPENMP]/ -I$ELPA_INCLUDE[_OPENMP]/elpa -I$ELPA_MODULES[_OPENMP] + +and linked with + +-L$EBROOTELPA/lib -lelpa[_openmp] -lmkl_scalapack_lp64 +-lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 +-lmkl_sequential[-lmkl_intel_thread] +-lmkl_core -liomp5 -lpthread -lstdc++ +""" + +examples = 'Examples can be found in $EBROOTELPA/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + 'ELPA-%(version)s_install-libelpatest.patch', +] + +builddependencies = [ + ('Autotools', '20180311'), +] + +preconfigopts = 'export LDFLAGS="-lm $LDFLAGS" && ' + +with_mpi= True +with_openmp = True +with_single = False + +postinstallcmds = [ + 'mkdir -p %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/C/ %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/Fortran/ %(installdir)s/examples/', + 'rm %(installdir)s/examples/Fortran/*.o', + 'rm %(installdir)s/examples/Fortran/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa2/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/*.o', + 'rm %(installdir)s/examples/C/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa2/legacy_interface/*.o', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/test_real.F90 %(installdir)s/examples/test_real_e1.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_2stage/src/test_real2.F90 %(installdir)s/examples/test_real_e2.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_pure %(installdir)s/examples/Makefile_pure', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_hybrid %(installdir)s/examples/Makefile_hybrid', + 'cp config.h config-f90.h %(installdir)s/include/elpa-%(version)s/elpa/', + 'cp %(builddir)s/elpa-%(version)s/private_modules/* %(installdir)s/include/elpa-%(version)s/modules', + 'cp %(builddir)s/elpa-%(version)s/test_modules/* %(installdir)s/include/elpa-%(version)s/modules', +] + +modextravars = { + 'ELPA_ROOT': '%(installdir)s', + 'ELPAROOT': '%(installdir)s', + 'ELPA_INCLUDE': '%(installdir)s/include/elpa-%(version)s/', + 'ELPA_INCLUDE_OPENMP': '%(installdir)s/include/elpa_openmp-%(version)s/', + 'ELPA_LIB': '%(installdir)s/lib', + 'ELPA_LIB_OPENMP': '%(installdir)s/lib', + 'ELPA_MODULES': '%(installdir)s/include/elpa-%(version)s/modules', + 'ELPA_MODULES_OPENMP': '%(installdir)s/include/elpa_openmp-%(version)s/modules', +} + +modloadmsg = """ +Notice: If you want to use OpenMP threads you have to set +$ export ELPA_DEFAULT_omp=<number of threads per MPI process> +""" + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-iomkl-2019a-gpu.eb b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-iomkl-2019a-gpu.eb new file mode 100644 index 0000000000000000000000000000000000000000..4908dec2f0678c3b68b1f879b04218401ab8a729 --- /dev/null +++ b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-iomkl-2019a-gpu.eb @@ -0,0 +1,99 @@ +name = 'ELPA' +version = '2018.11.001' +versionsuffix = '-gpu' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications. ELPA has been installed as module in +$EBROOTELPA ($ELPA_ROOT is also defined). This installation +contains the pure MPI version with support for GPUs. To get +full GPU performance it is necessary to enable Nvidia Multi-process Service +by adding +#SBATCH --gres=gpu:4 --partition=gpus --cuda-mps +in your batch script. With that option usage of OpenMP is not possible. + +Several assembly kernels have been compiled. They can be chosen at runtime when calling the library or +with the environment variables REAL_ELPA_KERNEL or COMPLEX_ELPA_KERNEL. + +An example is +export REAL_ELPA_KERNEL=REAL_ELPA_KERNEL_GENERIC +which chooses the generic real kernel for elpa2. +""" + +usage = """You can get an overview over the available kernels by loading ELPA and then submitting a batch job with + +srun --ntasks=1 $EBROOTELPA/bin/elpa2_print_kernels + +Programs using this ELPA library have to be compiled with + +-I$ELPA_INCLUDE/ -I$ELPA_INCLUDE/elpa -I$ELPA_MODULES + +and linked with + +-L$EBROOTELPA/lib -lelpa -lmkl_scalapack_lp64 +-lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 +-lmkl_sequential -lmkl_core +-liomp5 -lpthread -lstdc++ -lcudart -lcublas +""" + +examples = 'Examples can be found in $EBROOTELPA/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True, 'openmp': False} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + 'ELPA-%(version)s_install-libelpatest.patch', +] + +builddependencies = [ + ('Autotools', '20180311'), +] + +dependencies = [ + ('CUDA', '10.1.105', '', True), +] + +configopts = '--enable-gpu ' +configopts += '--with-GPU-compute-capability="sm_37" ' + +prebuildopts = 'export LIBS="$LIBS -lcudart -lcublas" && ' + +with_mpi= True +with_openmp = False +with_single = False + +postinstallcmds = [ + 'mkdir -p %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/C/ %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/Fortran/ %(installdir)s/examples/', + 'rm %(installdir)s/examples/Fortran/*.o', + 'rm %(installdir)s/examples/Fortran/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa2/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/*.o', + 'rm %(installdir)s/examples/C/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa2/legacy_interface/*.o', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/test_real.F90 %(installdir)s/examples/test_real_e1.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_2stage/src/test_real2.F90 %(installdir)s/examples/test_real_e2.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_pure_cuda %(installdir)s/examples/Makefile', + 'cp config.h config-f90.h %(installdir)s/include/elpa-%(version)s/elpa/', + 'cp %(builddir)s/elpa-%(version)s/private_modules/* %(installdir)s/include/elpa-%(version)s/modules', + 'cp %(builddir)s/elpa-%(version)s/test_modules/* %(installdir)s/include/elpa-%(version)s/modules', +] + +modextravars = { + 'ELPA_ROOT': '%(installdir)s', + 'ELPAROOT': '%(installdir)s', + 'ELPA_INCLUDE': '%(installdir)s/include/elpa-%(version)s/', + 'ELPA_LIB': '%(installdir)s/lib', + 'ELPA_MODULES': '%(installdir)s/include/elpa-%(version)s/modules', +} + +modluafooter = 'add_property("arch","gpu")' + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-iomkl-2019a-single.eb b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-iomkl-2019a-single.eb new file mode 100644 index 0000000000000000000000000000000000000000..511b16dd7bfe2b7adb7d90615f72656ac347e93a --- /dev/null +++ b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-iomkl-2019a-single.eb @@ -0,0 +1,94 @@ +name = 'ELPA' +version = '2018.11.001' +versionsuffix = '-single' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications. ELPA has been installed as module in +$EBROOTELPA ($ELPA_ROOT is also defined). This installation +contains the pure MPI version and the hybrid MPI/OpenMP version +in single precision. + +Several assembly kernels have been compiled. They can be chosen at runtime when calling the library or +with the environment variables REAL_ELPA_KERNEL or COMPLEX_ELPA_KERNEL. + +An example is +export REAL_ELPA_KERNEL=REAL_ELPA_KERNEL_GENERIC +which chooses the generic real kernel for elpa2. +""" + +usage = """You can get an overview over the available kernels by loading ELPA and then submitting a batch job with + +srun --ntasks=1 $EBROOTELPA/bin/elpa2_print_kernels + +Programs using this ELPA library have to be compiled with + +-I$ELPA_INCLUDE[_OPENMP]/ -I$ELPA_INCLUDE[_OPENMP]/elpa -I$ELPA_MODULES[_OPENMP] + +and linked with + +-L$EBROOTELPA/lib -lelpa[_openmp] -lmkl_scalapack_lp64 +-lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 +-lmkl_sequential[-lmkl_intel_thread] +-lmkl_core -liomp5 -lpthread -lstdc++ +""" + +examples = 'Examples can be found in $EBROOTELPA/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + 'ELPA-%(version)s_install-libelpatest.patch', +] + +builddependencies = [ + ('Autotools', '20180311'), +] + +with_mpi= True +with_openmp = True +with_single = True + +postinstallcmds = [ + 'mkdir -p %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/C/ %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/Fortran/ %(installdir)s/examples/', + 'rm %(installdir)s/examples/Fortran/*.o', + 'rm %(installdir)s/examples/Fortran/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa2/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/*.o', + 'rm %(installdir)s/examples/C/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa2/legacy_interface/*.o', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/test_real.F90 %(installdir)s/examples/test_real_e1.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_2stage/src/test_real2.F90 %(installdir)s/examples/test_real_e2.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_pure %(installdir)s/examples/Makefile_pure', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_hybrid %(installdir)s/examples/Makefile_hybrid', + 'cp config.h config-f90.h %(installdir)s/include/elpa-%(version)s/elpa/', + 'cp %(builddir)s/elpa-%(version)s/private_modules/* %(installdir)s/include/elpa-%(version)s/modules', + 'cp %(builddir)s/elpa-%(version)s/test_modules/* %(installdir)s/include/elpa-%(version)s/modules', +] + +modextravars = { + 'ELPA_ROOT': '%(installdir)s', + 'ELPAROOT': '%(installdir)s', + 'ELPA_INCLUDE': '%(installdir)s/include/elpa-%(version)s/', + 'ELPA_INCLUDE_OPENMP': '%(installdir)s/include/elpa_openmp-%(version)s/', + 'ELPA_LIB': '%(installdir)s/lib', + 'ELPA_LIB_OPENMP': '%(installdir)s/lib', + 'ELPA_MODULES': '%(installdir)s/include/elpa-%(version)s/modules', + 'ELPA_MODULES_OPENMP': '%(installdir)s/include/elpa_openmp-%(version)s/modules', +} + +modloadmsg = """ +Notice: If you want to use OpenMP threads you have to set +$ export ELPA_DEFAULT_omp=<number of threads per MPI process> +""" + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-iomkl-2019a.eb b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..67fa7b60a963bb8f47e2a299d0121baeabf68b7f --- /dev/null +++ b/Golden_Repo/2019a/e/ELPA/ELPA-2018.11.001-iomkl-2019a.eb @@ -0,0 +1,92 @@ +name = 'ELPA' +version = '2018.11.001' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications. ELPA has been installed as module in +$EBROOTELPA ($ELPA_ROOT is also defined). This installation +contains the pure MPI version and the hybrid MPI/OpenMP version. + +Several assembly kernels have been compiled. They can be chosen at runtime when calling the library or +with the environment variables REAL_ELPA_KERNEL or COMPLEX_ELPA_KERNEL. + +An example is +export REAL_ELPA_KERNEL=REAL_ELPA_KERNEL_GENERIC +which chooses the generic real kernel for elpa2. +""" + +usage = """You can get an overview over the available kernels by loading ELPA and then submitting a batch job with + +srun --ntasks=1 $EBROOTELPA/bin/elpa2_print_kernels + +Programs using this ELPA library have to be compiled with + +-I$ELPA_INCLUDE[_OPENMP]/ -I$ELPA_INCLUDE[_OPENMP]/elpa -I$ELPA_MODULES[_OPENMP] + +and linked with + +-L$EBROOTELPA/lib -lelpa[_openmp] -lmkl_scalapack_lp64 +-lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 +-lmkl_sequential[-lmkl_intel_thread] +-lmkl_core -liomp5 -lpthread -lstdc++ +""" + +examples = 'Examples can be found in $EBROOTELPA/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + 'ELPA-%(version)s_install-libelpatest.patch', +] + +builddependencies = [ + ('Autotools', '20180311'), +] + +with_mpi= True +with_openmp = True +with_single = False + +postinstallcmds = [ + 'mkdir -p %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/C/ %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/Fortran/ %(installdir)s/examples/', + 'rm %(installdir)s/examples/Fortran/*.o', + 'rm %(installdir)s/examples/Fortran/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa2/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/*.o', + 'rm %(installdir)s/examples/C/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa2/legacy_interface/*.o', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/test_real.F90 %(installdir)s/examples/test_real_e1.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_2stage/src/test_real2.F90 %(installdir)s/examples/test_real_e2.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_pure %(installdir)s/examples/Makefile_pure', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_hybrid %(installdir)s/examples/Makefile_hybrid', + 'cp config.h config-f90.h %(installdir)s/include/elpa-%(version)s/elpa/', + 'cp %(builddir)s/elpa-%(version)s/private_modules/* %(installdir)s/include/elpa-%(version)s/modules', + 'cp %(builddir)s/elpa-%(version)s/test_modules/* %(installdir)s/include/elpa-%(version)s/modules', +] + +modextravars = { + 'ELPA_ROOT': '%(installdir)s', + 'ELPAROOT': '%(installdir)s', + 'ELPA_INCLUDE': '%(installdir)s/include/elpa-%(version)s/', + 'ELPA_INCLUDE_OPENMP': '%(installdir)s/include/elpa_openmp-%(version)s/', + 'ELPA_LIB': '%(installdir)s/lib', + 'ELPA_LIB_OPENMP': '%(installdir)s/lib', + 'ELPA_MODULES': '%(installdir)s/include/elpa-%(version)s/modules', + 'ELPA_MODULES_OPENMP': '%(installdir)s/include/elpa_openmp-%(version)s/modules', +} + +modloadmsg = """ +Notice: If you want to use OpenMP threads you have to set +$ export ELPA_DEFAULT_omp=<number of threads per MPI process> +""" + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/h/Harminv/Harminv-1.4.1-gomkl-2019a.eb b/Golden_Repo/2019a/h/Harminv/Harminv-1.4.1-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..a49f651b78a3f5bc3e5542aabecd0db680152209 --- /dev/null +++ b/Golden_Repo/2019a/h/Harminv/Harminv-1.4.1-gomkl-2019a.eb @@ -0,0 +1,22 @@ +easyblock = 'ConfigureMake' + +name = 'Harminv' +version = '1.4.1' + +homepage = 'http://ab-initio.mit.edu/wiki/index.php/Harminv' +description = """Harminv is a free program (and accompanying library) to solve the problem of harmonic inversion - given + a discrete-time, finite-length signal that consists of a sum of finitely-many sinusoids (possibly exponentially decaying) + in a given bandwidth, it determines the frequencies, decay constants, amplitudes, and phases of those sinusoids. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'opt': True, 'unroll': True, 'optarch': True, 'pic': True, 'cstd': 'c99'} + +source_urls = ['https://github.com/stevengj/harminv/releases/download/v%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +configopts = "--with-pic --with-blas=mkl_em64t --with-lapack=mkl_em64t --enable-shared" + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/h/Harminv/Harminv-1.4.1-iomkl-2019a.eb b/Golden_Repo/2019a/h/Harminv/Harminv-1.4.1-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..9f92412516ea728c732d91bef626e1130afcfc72 --- /dev/null +++ b/Golden_Repo/2019a/h/Harminv/Harminv-1.4.1-iomkl-2019a.eb @@ -0,0 +1,22 @@ +easyblock = 'ConfigureMake' + +name = 'Harminv' +version = '1.4.1' + +homepage = 'http://ab-initio.mit.edu/wiki/index.php/Harminv' +description = """Harminv is a free program (and accompanying library) to solve the problem of harmonic inversion - given + a discrete-time, finite-length signal that consists of a sum of finitely-many sinusoids (possibly exponentially decaying) + in a given bandwidth, it determines the frequencies, decay constants, amplitudes, and phases of those sinusoids. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'opt': True, 'unroll': True, 'optarch': True, 'pic': True, 'cstd': 'c99'} + +source_urls = ['https://github.com/stevengj/harminv/releases/download/v%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +configopts = "--with-pic --with-blas=mkl_em64t --with-lapack=mkl_em64t --enable-shared" + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-gomkl-2019a-bigint.eb b/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-gomkl-2019a-bigint.eb new file mode 100644 index 0000000000000000000000000000000000000000..daf86dacf663f22557f7067a6e2ab5625f163ac6 --- /dev/null +++ b/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-gomkl-2019a-bigint.eb @@ -0,0 +1,64 @@ +easyblock = "EB_Hypre" + +name = "Hypre" +version = "2.15.1" +versionsuffix="-bigint" + +homepage = "https://computation.llnl.gov/casc/linear_solvers/sls_hypre.html" +description = """Hypre is a library for solving large, sparse linear +systems of equations on massively parallel computers. +The problems of interest arise in the simulation codes being developed +at LLNL and elsewhere to study physical phenomena in the defense, +environmental, energy, and biological sciences. + +The bigint version is configured to be used with 8-Byte integers. +""" + +examples = """Examples can be found in $EBROOTHYPRE/examples.""" + +usage = """ +Hypre uses LAPACK, programs using Hypre can be linked with +-L$HYPRE_LIB -lHYPRE -lm -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread +""" + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} + +toolchainopts = {'pic': True, 'usempi': True, 'openmp': True} + +source_urls = ["https://github.com/LLNL/hypre/archive/"] +sources = ['v%(version)s.tar.gz'] + +patches = ["hypre-%(version)s_examples_mkl.patch"] + +start_dir = 'src' + +configopts = "--with-openmp --enable-bigint " +configopts += "--with-lapack-lib-dirs='$LAPACK_LIB_DIR' --with-lapack-libs='$LIBLAPACK' " +configopts += "--with-blas-lib-dirs='$BLAS_LIB_DIR' --with-blas-libs='$LIBBLAS' " + +sanity_check_paths = { + 'files': ['lib/libHYPRE.a'], + 'dirs': ['include'] +} + +postinstallcmds = [ + "cp -r %(builddir)s/hypre-%(version)s/src/examples %(installdir)s/examples", + "cp %(builddir)s/hypre-%(version)s/src/HYPRE_config.h %(installdir)s/include", + "chmod 644 %(installdir)s/examples/*", + "chmod 755 %(installdir)s/examples/README_files", + "chmod 755 %(installdir)s/examples/vis", + "chmod 644 %(installdir)s/examples/vis/*", + "chmod 644 %(installdir)s/examples/README_files/*", + "chmod 755 %(installdir)s/examples/docs", + "chmod 644 %(installdir)s/examples/docs/*" +] + +modextravars = { + 'HYPRE_ROOT': '%(installdir)s', + 'HYPRE_LIB': '%(installdir)s/lib', + 'HYPRE_INCLUDE': '%(installdir)s/include/' +} + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-gomkl-2019a.eb b/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..e637aa7edc488164f81ce62444c776fb6ac710ad --- /dev/null +++ b/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-gomkl-2019a.eb @@ -0,0 +1,61 @@ +easyblock = "EB_Hypre" + +name = "Hypre" +version = "2.15.1" + +homepage = "https://computation.llnl.gov/casc/linear_solvers/sls_hypre.html" +description = """Hypre is a library for solving large, sparse linear +systems of equations on massively parallel computers. +The problems of interest arise in the simulation codes being developed +at LLNL and elsewhere to study physical phenomena in the defense, +environmental, energy, and biological sciences. +""" + +examples = """Examples can be found in $EBROOTHYPRE/examples.""" + +usage = """ +Hypre uses LAPACK, programs using Hypre can be linked with +-L$HYPRE_LIB -lHYPRE -lm -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread +""" + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} + +toolchainopts = {'pic': True, 'usempi': True, 'openmp': True} + +source_urls = ["https://github.com/LLNL/hypre/archive/"] +sources = ['v%(version)s.tar.gz'] + +patches = ["hypre-%(version)s_examples_mkl.patch"] + +start_dir = 'src' + +configopts = "--with-openmp " +configopts += "--with-lapack-lib-dirs='$LAPACK_LIB_DIR' --with-lapack-libs='$LIBLAPACK' " +configopts += "--with-blas-lib-dirs='$BLAS_LIB_DIR' --with-blas-libs='$LIBBLAS' " + +sanity_check_paths = { + 'files': ['lib/libHYPRE.a'], + 'dirs': ['include'] +} + +postinstallcmds = [ + "cp -r %(builddir)s/hypre-%(version)s/src/examples %(installdir)s/examples", + "cp %(builddir)s/hypre-%(version)s/src/HYPRE_config.h %(installdir)s/include", + "chmod 644 %(installdir)s/examples/*", + "chmod 755 %(installdir)s/examples/README_files", + "chmod 755 %(installdir)s/examples/vis", + "chmod 644 %(installdir)s/examples/vis/*", + "chmod 644 %(installdir)s/examples/README_files/*", + "chmod 755 %(installdir)s/examples/docs", + "chmod 644 %(installdir)s/examples/docs/*" +] + +modextravars = { + 'HYPRE_ROOT': '%(installdir)s', + 'HYPRE_LIB': '%(installdir)s/lib', + 'HYPRE_INCLUDE': '%(installdir)s/include/' +} + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-iomkl-2019a-bigint.eb b/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-iomkl-2019a-bigint.eb new file mode 100644 index 0000000000000000000000000000000000000000..7fa59e99bf1113ed4d71d31f72a2f1dfacd567f2 --- /dev/null +++ b/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-iomkl-2019a-bigint.eb @@ -0,0 +1,64 @@ +easyblock = "EB_Hypre" + +name = "Hypre" +version = "2.15.1" +versionsuffix="-bigint" + +homepage = "https://computation.llnl.gov/casc/linear_solvers/sls_hypre.html" +description = """Hypre is a library for solving large, sparse linear +systems of equations on massively parallel computers. +The problems of interest arise in the simulation codes being developed +at LLNL and elsewhere to study physical phenomena in the defense, +environmental, energy, and biological sciences. + +The bigint version is configured to be used with 8-Byte integers. +""" + +examples = """Examples can be found in $EBROOTHYPRE/examples.""" + +usage = """ +Hypre uses LAPACK, programs using Hypre can be linked with +-L$HYPRE_LIB -lHYPRE -lm -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread +""" + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} + +toolchainopts = {'pic': True, 'usempi': True, 'openmp': True} + +source_urls = ["https://github.com/LLNL/hypre/archive/"] +sources = ['v%(version)s.tar.gz'] + +patches = ["hypre-%(version)s_examples_mkl.patch"] + +start_dir = 'src' + +configopts = "--with-openmp --enable-bigint " +configopts += "--with-lapack-lib-dirs='$LAPACK_LIB_DIR' --with-lapack-libs='$LIBLAPACK' " +configopts += "--with-blas-lib-dirs='$BLAS_LIB_DIR' --with-blas-libs='$LIBBLAS' " + +sanity_check_paths = { + 'files': ['lib/libHYPRE.a'], + 'dirs': ['include'] +} + +postinstallcmds = [ + "cp -r %(builddir)s/hypre-%(version)s/src/examples %(installdir)s/examples", + "cp %(builddir)s/hypre-%(version)s/src/HYPRE_config.h %(installdir)s/include", + "chmod 644 %(installdir)s/examples/*", + "chmod 755 %(installdir)s/examples/README_files", + "chmod 755 %(installdir)s/examples/vis", + "chmod 644 %(installdir)s/examples/vis/*", + "chmod 644 %(installdir)s/examples/README_files/*", + "chmod 755 %(installdir)s/examples/docs", + "chmod 644 %(installdir)s/examples/docs/*" +] + +modextravars = { + 'HYPRE_ROOT': '%(installdir)s', + 'HYPRE_LIB': '%(installdir)s/lib', + 'HYPRE_INCLUDE': '%(installdir)s/include/' +} + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-iomkl-2019a.eb b/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..261eeffee027debf753c049dc2d2ae6fe9359fa7 --- /dev/null +++ b/Golden_Repo/2019a/h/Hypre/Hypre-2.15.1-iomkl-2019a.eb @@ -0,0 +1,61 @@ +easyblock = "EB_Hypre" + +name = "Hypre" +version = "2.15.1" + +homepage = "https://computation.llnl.gov/casc/linear_solvers/sls_hypre.html" +description = """Hypre is a library for solving large, sparse linear +systems of equations on massively parallel computers. +The problems of interest arise in the simulation codes being developed +at LLNL and elsewhere to study physical phenomena in the defense, +environmental, energy, and biological sciences. +""" + +examples = """Examples can be found in $EBROOTHYPRE/examples.""" + +usage = """ +Hypre uses LAPACK, programs using Hypre can be linked with +-L$HYPRE_LIB -lHYPRE -lm -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread +""" + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} + +toolchainopts = {'pic': True, 'usempi': True, 'openmp': True} + +source_urls = ["https://github.com/LLNL/hypre/archive/"] +sources = ['v%(version)s.tar.gz'] + +patches = ["hypre-%(version)s_examples_mkl.patch"] + +start_dir = 'src' + +configopts = "--with-openmp " +configopts += "--with-lapack-lib-dirs='$LAPACK_LIB_DIR' --with-lapack-libs='$LIBLAPACK' " +configopts += "--with-blas-lib-dirs='$BLAS_LIB_DIR' --with-blas-libs='$LIBBLAS' " + +sanity_check_paths = { + 'files': ['lib/libHYPRE.a'], + 'dirs': ['include'] +} + +postinstallcmds = [ + "cp -r %(builddir)s/hypre-%(version)s/src/examples %(installdir)s/examples", + "cp %(builddir)s/hypre-%(version)s/src/HYPRE_config.h %(installdir)s/include", + "chmod 644 %(installdir)s/examples/*", + "chmod 755 %(installdir)s/examples/README_files", + "chmod 755 %(installdir)s/examples/vis", + "chmod 644 %(installdir)s/examples/vis/*", + "chmod 644 %(installdir)s/examples/README_files/*", + "chmod 755 %(installdir)s/examples/docs", + "chmod 644 %(installdir)s/examples/docs/*" +] + +modextravars = { + 'HYPRE_ROOT': '%(installdir)s', + 'HYPRE_LIB': '%(installdir)s/lib', + 'HYPRE_INCLUDE': '%(installdir)s/include/' +} + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/juwels_overlay/e/ELPA/ELPA-2018.11.001-iomkl-2019a-gpu.eb b/Golden_Repo/2019a/juwels_overlay/e/ELPA/ELPA-2018.11.001-iomkl-2019a-gpu.eb new file mode 100644 index 0000000000000000000000000000000000000000..16b9673f94cff8d9e2543d109dcf3d1b3cb856a9 --- /dev/null +++ b/Golden_Repo/2019a/juwels_overlay/e/ELPA/ELPA-2018.11.001-iomkl-2019a-gpu.eb @@ -0,0 +1,100 @@ +name = 'ELPA' +version = '2018.11.001' +versionsuffix = '-gpu' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications. ELPA has been installed as module in +$EBROOTELPA ($ELPA_ROOT is also defined). This installation +contains the pure MPI version with support for GPUs. To get +full GPU performance it is necessary to enable Nvidia Multi-process Service +by adding +#SBATCH --gres=gpu:4 --partition=gpus --cuda-mps +in your batch script. With that option usage of OpenMP is not possible. + +Several assembly kernels have been compiled. They can be chosen at runtime when calling the library or +with the environment variables REAL_ELPA_KERNEL or COMPLEX_ELPA_KERNEL. + +An example is +export REAL_ELPA_KERNEL=REAL_ELPA_KERNEL_GENERIC +which chooses the generic real kernel for elpa2. +""" + +usage = """You can get an overview over the available kernels by loading ELPA and then submitting a batch job with + +srun --ntasks=1 $EBROOTELPA/bin/elpa2_print_kernels + +Programs using this ELPA library have to be compiled with + +-I$ELPA_INCLUDE/ -I$ELPA_INCLUDE/elpa -I$ELPA_MODULES + +and linked with + +-L$EBROOTELPA/lib -lelpa -lmkl_scalapack_lp64 +-lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 +-lmkl_sequential -lmkl_core +-liomp5 -lpthread -lstdc++ -lcudart -lcublas +""" + +examples = 'Examples can be found in $EBROOTELPA/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True, 'openmp': False} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + 'ELPA-%(version)s_install-libelpatest.patch', +] + +builddependencies = [ + ('Autotools', '20180311'), +] + +dependencies = [ + ('CUDA', '10.1.105', '', True), +] + +configopts = '--enable-gpu ' +# For some reason on JUWELS compute capabilitiy sm_70 triggers an undefined reference to __shfl_down +configopts += '--with-GPU-compute-capability="sm_60" ' + +prebuildopts = 'export LIBS="$LIBS -lcudart -lcublas" && ' + +with_mpi= True +with_openmp = False +with_single = False + +postinstallcmds = [ + 'mkdir -p %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/C/ %(installdir)s/examples/', + 'cp -r %(builddir)s/elpa-%(version)s/test/Fortran/ %(installdir)s/examples/', + 'rm %(installdir)s/examples/Fortran/*.o', + 'rm %(installdir)s/examples/Fortran/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/Fortran/elpa2/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/*.o', + 'rm %(installdir)s/examples/C/driver/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa1/legacy_interface/*.o', + 'rm %(installdir)s/examples/C/elpa2/legacy_interface/*.o', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/test_real.F90 %(installdir)s/examples/test_real_e1.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_2stage/src/test_real2.F90 %(installdir)s/examples/test_real_e2.F90', + 'cp %(builddir)s/elpa-%(version)s/test_project_1stage/src/Makefile_pure_cuda %(installdir)s/examples/Makefile', + 'cp config.h config-f90.h %(installdir)s/include/elpa-%(version)s/elpa/', + 'cp %(builddir)s/elpa-%(version)s/private_modules/* %(installdir)s/include/elpa-%(version)s/modules', + 'cp %(builddir)s/elpa-%(version)s/test_modules/* %(installdir)s/include/elpa-%(version)s/modules', +] + +modextravars = { + 'ELPA_ROOT': '%(installdir)s', + 'ELPAROOT': '%(installdir)s', + 'ELPA_INCLUDE': '%(installdir)s/include/elpa-%(version)s/', + 'ELPA_LIB': '%(installdir)s/lib', + 'ELPA_MODULES': '%(installdir)s/include/elpa-%(version)s/modules', +} + +modluafooter = 'add_property("arch","gpu")' + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/knl_overlay/m/MUMPS/MUMPS-5.1.2-iomkl-2019a.eb b/Golden_Repo/2019a/knl_overlay/m/MUMPS/MUMPS-5.1.2-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..3e79ec9f6c443556b6c1f13137c02fc37c0f2586 --- /dev/null +++ b/Golden_Repo/2019a/knl_overlay/m/MUMPS/MUMPS-5.1.2-iomkl-2019a.eb @@ -0,0 +1,58 @@ +name = 'MUMPS' +version = '5.1.2' + +homepage = 'http://graal.ens-lyon.fr/MUMPS/' +description = """MUMPS, A parallel sparse direct solver has been installed as module in $EBROOTMUMPS +It contains all precisions and can use SCOTCH as well as ParMETIS. +""" + +usage = """There ara four MUMPS libraries for the four different precisions: + +libsmumps.a for single precision real +libdmumps.a for double precision real +libcmumps.a for single precision complex +libzmumps.a for double precision complex. +""" + +examples = """Examples can be found in $EBROOTMUMPS/examples.""" + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'pic': True, 'usempi': True, 'openmp': True} + +source_urls = ['http://mumps.enseeiht.fr/'] +sources = ['%(name)s_%(version)s.tar.gz'] + +patches = [ + 'MUMPS-5.1.2_examples_mkl.patch', + 'mumps_noopt.patch' +] + +dependencies = [ + ('SCOTCH', '6.0.6'), + ('ParMETIS', '4.0.3'), +] + +buildopts = 'all' + +modextravars = { + 'MUMPS_ROOT': '%(installdir)s', + 'MUMPSROOT': '%(installdir)s', + 'MUMPS_INCLUDE': '%(installdir)s/include', + 'MUMPS_LIB': '%(installdir)s/lib' +} + +parallel = 1 + +postinstallcmds = [ + "cp -r %(builddir)s/MUMPS_%(version)s/examples %(installdir)s/examples", + "rm %(installdir)s/examples/*.o", + "mv %(installdir)s/examples/Makefile_built %(installdir)s/examples/Makefile", + "rm %(installdir)s/examples/Makefile_built.orig", + "rm %(installdir)s/examples/?simpletest", + "rm %(installdir)s/examples/c_example", + "chmod 644 %(installdir)s/examples/*", +] + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/l/LAMMPS/LAMMPS-12Dec2018-iomkl-2019a.eb b/Golden_Repo/2019a/l/LAMMPS/LAMMPS-12Dec2018-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..68db0435eb8b044d450cb8adfcf3324f8b57edcb --- /dev/null +++ b/Golden_Repo/2019a/l/LAMMPS/LAMMPS-12Dec2018-iomkl-2019a.eb @@ -0,0 +1,91 @@ +easyblock = 'CMakeMake' + +name = 'LAMMPS' +version = '12Dec2018' + +homepage = 'http://lammps.sandia.gov/' +description = """LAMMPS is a classical molecular dynamics code, and an acronym +for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has +potentials for solid-state materials (metals, semiconductors) and soft matter +(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be +used to model atoms or, more generically, as a parallel particle simulator at +the atomic, meso, or continuum scale. LAMMPS runs on single processors or in +parallel using message-passing techniques and a spatial-decomposition of the +simulation domain. The code is designed to be easy to modify or extend with new +functionality. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'openmp': True, 'cstd': 'c++11'} + +source_urls = ['https://github.com/lammps/lammps/archive/'] +sources = ['patch_%(version)s.tar.gz'] + +builddependencies = [ + ('CMake', '3.14.0'), + ('pkg-config', '0.29.2') +] + +dependencies = [ + ('Python', '2.7.16'), + ('libpng', '1.6.36'), + ('libjpeg-turbo', '2.0.2'), + ('netCDF', '4.6.3'), + ('GSL', '2.5'), + ('zlib', '1.2.11'), + ('gzip', '1.10'), + ('HDF5', '1.10.5'), + ('tbb', '2019.4.199', '', True), +] + +separate_build_dir = True + +srcdir = '%(builddir)s/%(namelower)s-patch_%(version)s/cmake' + +# Initialise configopts so we can comment out at will below +configopts = "" + +parallelisation_packages = ['BUILD_MPI', 'BUILD_OMP', 'PKG_OPT', 'PKG_USER-OMP', 'PKG_USER-INTEL'] + +configuration_options = ['BUILD_LIB', 'BUILD_EXE', 'BUILD_SHARED_LIBS'] + +# Blacklist because of deps +# USER-SMD PKG_USER-QUIP PKG_LATTE PKG_USER-QMMM PKG_USER-VTK PKG_KIM PKG_MSCG + +general_packages = ['PKG_ASPHERE', 'PKG_BODY', 'PKG_CLASS2', 'PKG_COLLOID', 'PKG_COMPRESS', 'PKG_CORESHELL', + 'PKG_DIPOLE', 'PKG_GRANULAR', 'PKG_KSPACE', 'PKG_MANYBODY', 'PKG_MC', 'PKG_MEAM', 'PKG_MISC', + 'PKG_MOLECULE', 'PKG_PERI', 'PKG_QEQ', 'PKG_REAX', 'PKG_REPLICA', 'PKG_RIGID', 'PKG_SHOCK', + 'PKG_SNAP', 'PKG_SRD'] + +other_packages = ['PKG_PYTHON', 'PKG_MPIIO', 'PKG_POEMS'] + +user_packages = ['PKG_USER-ATC', 'PKG_USER-AWPMD', 'PKG_USER-CGDNA', 'PKG_USER-CGSDK', 'PKG_USER-COLVARS', + 'PKG_USER-DIFFRACTION', 'PKG_USER-DPD', 'PKG_USER-DRUDE', 'PKG_USER-EFF', 'PKG_USER-FEP', + 'PKG_USER-H5MD', 'PKG_USER-LB', 'PKG_USER-MANIFOLD', 'PKG_USER-MEAMC', 'PKG_USER-MESO', + 'PKG_USER-MGPT', 'PKG_USER-MISC', 'PKG_USER-MOFFF', 'PKG_USER-MOLFILE', 'PKG_USER-NETCDF', + 'PKG_USER-PHONON', 'PKG_USER-QTB', 'PKG_USER-REAXC', + 'PKG_USER-SMTBQ', 'PKG_USER-SPH', 'PKG_USER-TALLY', 'PKG_USER-UEF'] + +packages_opts = ' '.join("-D%s=on" % item for item in parallelisation_packages + general_packages + other_packages + + user_packages + configuration_options) + +kspace_opts = ['FFT' + '=MKL', 'FFT_PACK' + '=array'] + +optional_deps = ['WITH_JPEG', 'WITH_PNG', 'WITH_GZIP'] + +specific_opts = ' '.join("-D%s" % item for item in kspace_opts) +other_opts = ' '.join("-D%s=yes" % item for item in optional_deps) + +configopts += packages_opts + ' ' + other_opts + ' ' + specific_opts + +pythonpath = 'lib/python%(pyshortver)s/site-packages' +modextrapaths = {'PYTHONPATH': pythonpath} + +sanity_check_paths = { + 'files': ['include/lammps/library.h', 'bin/lmp', 'lib64/liblammps.%s' % SHLIB_EXT], + 'dirs': [pythonpath], +} + +moduleclass = 'chem' diff --git a/Golden_Repo/2019a/m/MUMPS/MUMPS-5.1.2-gomkl-2019a.eb b/Golden_Repo/2019a/m/MUMPS/MUMPS-5.1.2-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..63bf05d1a2fc08e38991e93beaf020e3d8e06644 --- /dev/null +++ b/Golden_Repo/2019a/m/MUMPS/MUMPS-5.1.2-gomkl-2019a.eb @@ -0,0 +1,55 @@ +name = 'MUMPS' +version = '5.1.2' + +homepage = 'http://graal.ens-lyon.fr/MUMPS/' +description = """MUMPS, A parallel sparse direct solver has been installed as module in $EBROOTMUMPS +It contains all precisions and can use SCOTCH as well as ParMETIS. +""" + +usage = """There ara four MUMPS libraries for the four different precisions: + +libsmumps.a for single precision real +libdmumps.a for double precision real +libcmumps.a for single precision complex +libzmumps.a for double precision complex. +""" + +examples = """Examples can be found in $EBROOTMUMPS/examples.""" + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'pic': True, 'usempi': True, 'openmp': True} + +source_urls = ['http://mumps.enseeiht.fr/'] +sources = ['%(name)s_%(version)s.tar.gz'] + +patches = ["MUMPS-5.1.2_examples_mkl.patch"] + +dependencies = [ + ('SCOTCH', '6.0.6'), + ('ParMETIS', '4.0.3'), +] + +buildopts = 'all' + +modextravars = { + 'MUMPS_ROOT': '%(installdir)s', + 'MUMPSROOT': '%(installdir)s', + 'MUMPS_INCLUDE': '%(installdir)s/include', + 'MUMPS_LIB': '%(installdir)s/lib' +} + +parallel = 1 + +postinstallcmds = [ + "cp -r %(builddir)s/MUMPS_%(version)s/examples %(installdir)s/examples", + "rm %(installdir)s/examples/*.o", + "mv %(installdir)s/examples/Makefile_built %(installdir)s/examples/Makefile", + "rm %(installdir)s/examples/Makefile_built.orig", + "rm %(installdir)s/examples/?simpletest", + "rm %(installdir)s/examples/c_example", + "chmod 644 %(installdir)s/examples/*", +] + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/m/MUMPS/MUMPS-5.1.2-iomkl-2019a.eb b/Golden_Repo/2019a/m/MUMPS/MUMPS-5.1.2-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..169ac1f2fd140c7021f06cbde1e45091dd9bebbe --- /dev/null +++ b/Golden_Repo/2019a/m/MUMPS/MUMPS-5.1.2-iomkl-2019a.eb @@ -0,0 +1,55 @@ +name = 'MUMPS' +version = '5.1.2' + +homepage = 'http://graal.ens-lyon.fr/MUMPS/' +description = """MUMPS, A parallel sparse direct solver has been installed as module in $EBROOTMUMPS +It contains all precisions and can use SCOTCH as well as ParMETIS. +""" + +usage = """There ara four MUMPS libraries for the four different precisions: + +libsmumps.a for single precision real +libdmumps.a for double precision real +libcmumps.a for single precision complex +libzmumps.a for double precision complex. +""" + +examples = """Examples can be found in $EBROOTMUMPS/examples.""" + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'pic': True, 'usempi': True, 'openmp': True} + +source_urls = ['http://mumps.enseeiht.fr/'] +sources = ['%(name)s_%(version)s.tar.gz'] + +patches = ["MUMPS-5.1.2_examples_mkl.patch"] + +dependencies = [ + ('SCOTCH', '6.0.6'), + ('ParMETIS', '4.0.3'), +] + +buildopts = 'all' + +modextravars = { + 'MUMPS_ROOT': '%(installdir)s', + 'MUMPSROOT': '%(installdir)s', + 'MUMPS_INCLUDE': '%(installdir)s/include', + 'MUMPS_LIB': '%(installdir)s/lib' +} + +parallel = 1 + +postinstallcmds = [ + "cp -r %(builddir)s/MUMPS_%(version)s/examples %(installdir)s/examples", + "rm %(installdir)s/examples/*.o", + "mv %(installdir)s/examples/Makefile_built %(installdir)s/examples/Makefile", + "rm %(installdir)s/examples/Makefile_built.orig", + "rm %(installdir)s/examples/?simpletest", + "rm %(installdir)s/examples/c_example", + "chmod 644 %(installdir)s/examples/*", +] + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/m/Meep/Meep-1.7.0-iomkl-2019a.eb b/Golden_Repo/2019a/m/Meep/Meep-1.7.0-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..3fae5f118a2c12a559c484a7ecde66a143169fde --- /dev/null +++ b/Golden_Repo/2019a/m/Meep/Meep-1.7.0-iomkl-2019a.eb @@ -0,0 +1,37 @@ +easyblock = 'ConfigureMake' +name = 'Meep' +version = '1.7.0' + +homepage = 'http://ab-initio.mit.edu/wiki/index.php/Meep' +description = """Meep (or MEEP) is a free finite-difference time-domain (FDTD) simulation software packagedeveloped at +MIT to model electromagnetic systems. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'usempi': True, 'opt': True, 'optarch': True, 'unroll': True, 'pic': True} + +source_urls = [ + 'http://ab-initio.mit.edu/meep/', + 'http://ab-initio.mit.edu/meep/old/', + 'https://github.com/stevengj/meep/releases/download/v%(version)s/', + 'https://github.com/NanoComp/meep/releases/download/v%(version)s/' +] +sources = [SOURCELOWER_TAR_GZ] + +patches = [ + # Intel 2019.[0,3] crashes otherwise + 'meep_1.6.0_noopt.patch', +] + +dependencies = [ + ('Harminv', '1.4.1'), + ('HDF5', '1.10.5'), + ('libctl', '4.2.0'), + ('GSL', '2.5'), +] + +configopts = '--with-pic --with-mpi --without-gcc-arch --with-libctl=$EBROOTLIBCTL/share/libctl ' + +moduleclass = 'phys' diff --git a/Golden_Repo/2019a/m/MethPipe/MethPipe-3.4.3-gomkl-2019a.eb b/Golden_Repo/2019a/m/MethPipe/MethPipe-3.4.3-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..eeb97af8d3cbbbe60e0d71d31aed8daf4bbd2c29 --- /dev/null +++ b/Golden_Repo/2019a/m/MethPipe/MethPipe-3.4.3-gomkl-2019a.eb @@ -0,0 +1,48 @@ +# Built with EasyBuild version 2.2.0 on 2015-07-24_14-18-22 +# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild +# +# Copyright:: Copyright 2013-2014 The Cyprus Institute +# Authors:: Thekla Loizou <t.loizou@cyi.ac.cy> +# License:: MIT/GPL +# +## +easyblock = 'MakeCp' + +name = 'MethPipe' +version = '3.4.3' + +homepage = 'http://smithlab.usc.edu/methpipe/' +description = """The MethPipe software package is a computational pipeline for + analyzing bisulfite sequencing data (BS-seq, WGBS and RRBS). +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'cstd': 'c++11'} + +source_urls = ["http://smithlabresearch.org/downloads/"] +sources = [SOURCELOWER_TAR_BZ2] + +dependencies = [ + ('GSL', '2.5'), + ('zlib', '1.2.11'), +] + +opts = '"-L$EBROOTGSL/lib -lgsl -lgslcblas -L$EBROOTZLIB/lib -lz"' +buildopts = 'all LIBS=%s CC=$CC CXX=$CXX CFLAGS="$CFLAGS" CXXFLAGS="$CXXFLAGS" LDFLAGS="$LDFLAGS" && make install LIBS=%s' % (opts, opts) + +files_to_copy = ["bin", "docs"] + +# removed "hmr_plant" "rmapbs-pe" "rmapbs" from sanity check -- +# do not seem to ba a make target in vers >=3.3.1 + +sanity_check_paths = { + 'files': ["bin/%s" % x for x in ["allelicmeth", "amrfinder", "amrtester", "bsrate", "dmr", + "duplicate-remover", "hmr", "lc_approx","levels", + "merge-bsrate", "merge-methcounts", "methcounts","methdiff", + "methstates", "pmd", "roimethstat", "to-mr"]], + 'dirs': ['docs'], +} + +moduleclass = 'bio' diff --git a/Golden_Repo/2019a/m/MethPipe/MethPipe-3.4.3-iomkl-2019a.eb b/Golden_Repo/2019a/m/MethPipe/MethPipe-3.4.3-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..19b723838e03ab47446114cdc46265fcd86737ce --- /dev/null +++ b/Golden_Repo/2019a/m/MethPipe/MethPipe-3.4.3-iomkl-2019a.eb @@ -0,0 +1,48 @@ +# Built with EasyBuild version 2.2.0 on 2015-07-24_14-18-22 +# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild +# +# Copyright:: Copyright 2013-2014 The Cyprus Institute +# Authors:: Thekla Loizou <t.loizou@cyi.ac.cy> +# License:: MIT/GPL +# +## +easyblock = 'MakeCp' + +name = 'MethPipe' +version = '3.4.3' + +homepage = 'http://smithlab.usc.edu/methpipe/' +description = """The MethPipe software package is a computational pipeline for + analyzing bisulfite sequencing data (BS-seq, WGBS and RRBS). +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'cstd': 'c++11'} + +source_urls = ["http://smithlabresearch.org/downloads/"] +sources = [SOURCELOWER_TAR_BZ2] + +dependencies = [ + ('GSL', '2.5'), + ('zlib', '1.2.11'), +] + +opts = '"-L$EBROOTGSL/lib -lgsl -lgslcblas -L$EBROOTZLIB/lib -lz"' +buildopts = 'all LIBS=%s CC=$CC CXX=$CXX CFLAGS="$CFLAGS" CXXFLAGS="$CXXFLAGS" LDFLAGS="$LDFLAGS" && make install LIBS=%s' % (opts, opts) + +files_to_copy = ["bin", "docs"] + +# removed "hmr_plant" "rmapbs-pe" "rmapbs" from sanity check -- +# do not seem to ba a make target in vers >=3.3.1 + +sanity_check_paths = { + 'files': ["bin/%s" % x for x in ["allelicmeth", "amrfinder", "amrtester", "bsrate", "dmr", + "duplicate-remover", "hmr", "lc_approx","levels", + "merge-bsrate", "merge-methcounts", "methcounts","methdiff", + "methstates", "pmd", "roimethstat", "to-mr"]], + 'dirs': ['docs'], +} + +moduleclass = 'bio' diff --git a/Golden_Repo/2019a/n/NAG/NAG-Mark26-gomkl-2019a.eb b/Golden_Repo/2019a/n/NAG/NAG-Mark26-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..5db9ee4f9a33b35c61a781319a6f07e7a2db6a08 --- /dev/null +++ b/Golden_Repo/2019a/n/NAG/NAG-Mark26-gomkl-2019a.eb @@ -0,0 +1,54 @@ +easyblock = 'Tarball' + +name = 'NAG' +version = 'Mark26' + + +homepage = 'http://www.nag.com/numeric/numerical_libraries.asp' +description = """NAG (Numerical Algorithms Group) FORTRAN Library Mark 26 (double +precisions). NAG FORTRAN Mark 26 offers hundreds of user-callable routines to solve +mathematical and statistical problems. + +To enhance the performance, the BLAS and LAPACK routines of the MKL are used. + +The complete documentation is available online with + +http://www.nag.com/numeric/fl/nagdoc_fl26/html/FRONTMATTER/manconts.html +""" + +usage = """ +The library is licensed. The necessary licence is provided through the +environment variable NAG_KUSARI_FILE. By default the resource manager exports +all variables to the compute nodes, if you disable this behaviour you will need +to make the environment variable known to the compute nodes by adding: + + --exports=NAG_KUSARI_FILE + +in the srun statement. + +Compiling and linking can be done in the following manner: + +ifort -I$EBROOTNAG/nag_interface_blocks driver.f -L$MKLPATH\ + -lnag -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread +""" + +examples = """To see how to use a special NAG routine please call the script nag_example, e.g.: + + nag_example e04ucf + +An example program and the input data (if necessary) are copied to the current +directory. The example program is compiled, linked and executed. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +sources = [SOURCELOWER_TAR_GZ] + +modextravars={ + 'NAG_KUSARI_FILE': '/usr/local/software/licenses/NAG/Mark26/license.lic', +} + +modluafooter='setenv("MKLPATH", pathJoin(os.getenv("MKLROOT"),"lib/intel64"))' + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/n/NAG/NAG-Mark26-iomkl-2019a.eb b/Golden_Repo/2019a/n/NAG/NAG-Mark26-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..0ac7cee7120f40b4ce5ea72bc2af2c4af498e1ca --- /dev/null +++ b/Golden_Repo/2019a/n/NAG/NAG-Mark26-iomkl-2019a.eb @@ -0,0 +1,54 @@ +easyblock = 'Tarball' + +name = 'NAG' +version = 'Mark26' + + +homepage = 'http://www.nag.com/numeric/numerical_libraries.asp' +description = """NAG (Numerical Algorithms Group) FORTRAN Library Mark 26 (double +precisions). NAG FORTRAN Mark 26 offers hundreds of user-callable routines to solve +mathematical and statistical problems. + +To enhance the performance, the BLAS and LAPACK routines of the MKL are used. + +The complete documentation is available online with + +http://www.nag.com/numeric/fl/nagdoc_fl26/html/FRONTMATTER/manconts.html +""" + +usage = """ +The library is licensed. The necessary licence is provided through the +environment variable NAG_KUSARI_FILE. By default the resource manager exports +all variables to the compute nodes, if you disable this behaviour you will need +to make the environment variable known to the compute nodes by adding: + + --exports=NAG_KUSARI_FILE + +in the srun statement. + +Compiling and linking can be done in the following manner: + +ifort -I$EBROOTNAG/nag_interface_blocks driver.f -L$MKLPATH\ + -lnag -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread +""" + +examples = """To see how to use a special NAG routine please call the script nag_example, e.g.: + + nag_example e04ucf + +An example program and the input data (if necessary) are copied to the current +directory. The example program is compiled, linked and executed. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +sources = [SOURCELOWER_TAR_GZ] + +modextravars={ + 'NAG_KUSARI_FILE': '/usr/local/software/licenses/NAG/Mark26/license.lic', +} + +modluafooter='setenv("MKLPATH", pathJoin(os.getenv("MKLROOT"),"lib/intel64"))' + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/n/NAGC/NAGC-Mark26-gomkl-2019a.eb b/Golden_Repo/2019a/n/NAGC/NAGC-Mark26-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..ea7159b18bcdf97804208f2e0e14d18b8b90e353 --- /dev/null +++ b/Golden_Repo/2019a/n/NAGC/NAGC-Mark26-gomkl-2019a.eb @@ -0,0 +1,61 @@ +easyblock = 'Tarball' + +name = 'NAGC' +version = 'Mark26' + + +homepage = 'http://www.nag.com/numeric/CL/CLdescription.asp' +description = """NAG (Numerical Algorithms Group) C Library Mark 26 (double +precisions). NAG C Mark 26 contains hundreds of functions covering a wide range +of mathematical and statistical areas. + +To enhance the performance, the BLAS and LAPACK routines of the MKL are used. + +The complete documentation is available online with + +https://www.nag.co.uk/numeric/cl/nagdoc_cl26/html/frontmatter/manconts.html +""" + +usage = """ +The library is licensed. The necessary licence is provided through the +environment variable NAG_KUSARI_FILE. By default the resource manager exports +all variables to the compute nodes, if you disable this behaviour you will need +to make the environment variable known to the compute nodes by adding: + + --exports=NAG_KUSARI_FILE + +in the srun statement. + +Compiling and linking can be done in the following manner: + +icc userprog.c -I$EBROOTNAGC/include -m64 -L$EBROOTIMKL/mkl/lib/intel64\ + -lnagc -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread +""" + +examples = """ +To see how to use a special NAGC routine please call the script nagc_example, +e.g.: + + nagc_example f08tac + +An example program and the input data (if necessary) are copied to the current +directory. The example program is compiled, linked and executed. +""" + +site_contacts = 'J. Mextorf (j.mextorf@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +sources = [SOURCELOWER_TAR_GZ] + +sanity_check_paths = { + 'files': [], + 'dirs': ["include", "lib", "examples"], +} + +modextravars={ + 'NAG_KUSARI_FILE': '/usr/local/software/licenses/NAGC/Mark26/license.dat', +} + +modluafooter='setenv("MKLPATH", pathJoin(os.getenv("MKLROOT"),"lib/intel64"))' + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/n/NAGC/NAGC-Mark26-iomkl-2019a.eb b/Golden_Repo/2019a/n/NAGC/NAGC-Mark26-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..98eebb582bc63ca9d49285453bfc6e9467d1300f --- /dev/null +++ b/Golden_Repo/2019a/n/NAGC/NAGC-Mark26-iomkl-2019a.eb @@ -0,0 +1,60 @@ +easyblock = 'Tarball' + +name = 'NAGC' +version = 'Mark26' + + +homepage = 'http://www.nag.com/numeric/CL/CLdescription.asp' +description = """NAG (Numerical Algorithms Group) C Library Mark 26 (double precisions). NAG C Mark 26 contains hundreds of functions covering +a wide range of mathematical and statistical areas. + +To enhance the performance, the BLAS and LAPACK routines of the MKL are used. + +The complete documentation is available online with + +https://www.nag.co.uk/numeric/cl/nagdoc_cl26/html/frontmatter/manconts.html +""" + +usage = """ +The library is licensed. The necessary licence is provided through the +environment variable NAG_KUSARI_FILE. By default the resource manager exports +all variables to the compute nodes, if you disable this behaviour you will need +to make the environment variable known to the compute nodes by adding: + + --exports=NAG_KUSARI_FILE + +in the srun statement. + +Compiling and linking can be done in the following manner: + +icc userprog.c -I$EBROOTNAGC/include -m64 -L$EBROOTIMKL/mkl/lib/intel64\ + -lnagc -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread +""" + +examples = """ +To see how to use a special NAGC routine please call the script nagc_example, +e.g.: + + nagc_example f08tac + +An example program and the input data (if necessary) are copied to the current +directory. The example program is compiled, linked and executed. +""" + +site_contacts = 'J. Mextorf (j.mextorf@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +sources = [SOURCELOWER_TAR_GZ] + +sanity_check_paths = { + 'files': [], + 'dirs': ["include", "lib", "examples"], +} + +modextravars={ + 'NAG_KUSARI_FILE': '/usr/local/software/licenses/NAGC/Mark26/license.dat', +} + +modluafooter='setenv("MKLPATH", pathJoin(os.getenv("MKLROOT"),"lib/intel64"))' + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/o/Octave/Octave-5.1.0-gomkl-2019a.eb b/Golden_Repo/2019a/o/Octave/Octave-5.1.0-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..0a1f7faaa4cf6a82c2069569be49e8b786c70591 --- /dev/null +++ b/Golden_Repo/2019a/o/Octave/Octave-5.1.0-gomkl-2019a.eb @@ -0,0 +1,72 @@ +easyblock = 'ConfigureMake' + +name = 'Octave' +version = '5.1.0' + +homepage = 'http://www.gnu.org/software/octave/' +description = """GNU Octave is a high-level interpreted language, primarily intended for numerical computations.""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'gomkl', 'version': '2019a'} + +source_urls = [GNU_SOURCE] +sources = [SOURCELOWER_TAR_GZ] + +builddependencies = [ + ('Bison', '3.3.2'), + ('flex', '2.6.4'), + ('pkg-config', '0.29.2'), + ('texinfo', '6.6'), + ('gperf', '3.1'), + ('Autotools', '20180311'), +] + +dependencies = [ + ('X11', '20190311'), + ('PCRE', '8.43'), + ('ncurses', '6.1'), + ('libreadline', '8.0'), + ('ARPACK-NG', '3.7.0'), + ('cURL', '7.64.1'), + ('FLTK', '1.3.5'), + ('fontconfig', '2.13.1'), + ('freetype', '2.10.0'), + ('GLPK', '4.65'), + ('GL2PS', '1.4.0'), + ('gnuplot', '5.2.6'), + ('Java', '1.8', '', True), + ('Mesa', '19.0.1'), + ('libGLU', '9.0.0'), + ('zlib', '1.2.11'), + ('Qhull', '2015.2'), + ('Qt5', '5.12.2'), + ('HDF5', '1.10.5'), + ('qrupdate', '1.1.2'), + ('SuiteSparse', '5.4.0', '-METIS-5.1.0'), + ('GraphicsMagick', '1.3.31'), + ('FFTW', '3.3.8'), +] + +# This is an OS dep because texinfo requires tex (and tex is too much to port to EB). +# There is a texinfo in the EB repo but this doesn't really work as it requires an additional step to install +# the necessary texinfo.tex files in the main tex installation. If tex is coming from the system and not +# EB then this additional step can't be done...so better to push everything back to the OS +osdependencies = ['texinfo-tex'] + +configopts = 'MOC=$EBROOTQT5/bin/moc ' +configopts += 'UIC=$EBROOTQT5/bin/uic ' +configopts += 'RCC=$EBROOTQT5/bin/rcc ' +configopts += 'LRELEASE=$EBROOTQT5/bin/lrelease ' +configopts += '--with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK" --disable-docs ' +# correct for both GCC and Intel compilers +configopts += '--enable-fortran-calling-convention=gfortran ' + +sanity_check_paths = { + 'files': ['bin/octave'], + 'dirs': [] +} + +sanity_check_commands = [('octave', '--eval "1+2"')] + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/p/PLUMED/PLUMED-2.5.1-gomkl-2019a.eb b/Golden_Repo/2019a/p/PLUMED/PLUMED-2.5.1-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..bdfd986af726df441fbe633cc99c015e149ccf9f --- /dev/null +++ b/Golden_Repo/2019a/p/PLUMED/PLUMED-2.5.1-gomkl-2019a.eb @@ -0,0 +1,50 @@ +# by Ward Poelmans <wpoely86@gmail.com> + +easyblock = 'ConfigureMake' + +name = 'PLUMED' +version = '2.5.1' + +homepage = 'http://www.plumed.org' +description = """PLUMED is an open source library for free energy calculations in molecular systems which + works together with some of the most popular molecular dynamics engines. Free energy calculations can be + performed as a function of many order parameters with a particular focus on biological problems, using + state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. + The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'usempi': 'True'} + +source_urls = ['https://github.com/plumed/plumed2/archive/'] +sources = ['v%(version)s.tar.gz'] + +patches = [ + #'plumed_2.3.3_gromacs_2016.4.patch', + # Plumed 2.5.1 caused an assertion error in BFD with ld -r -o (binutils 2.31.1). ld.gold seems to link fine. + 'plumed_ld.gold.patch', +] + +dependencies = [ + ('zlib', '1.2.11'), + ('GSL', '2.5'), + ('libmatheval', '1.1.11'), +] + +preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" ' +configopts = ' --exec-prefix=%(installdir)s --enable-gsl --enable-modules=all' +prebuildopts = 'source sourceme.sh && ' + +sanity_check_paths = { + 'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT], + 'dirs': ['lib/plumed'] +} + +modextrapaths = { + 'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT, + 'PLUMED_ROOT': 'lib/plumed', +} + +moduleclass = 'chem' diff --git a/Golden_Repo/2019a/p/PLUMED/PLUMED-2.5.1-iomkl-2019a.eb b/Golden_Repo/2019a/p/PLUMED/PLUMED-2.5.1-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..d63df75ec0f94848b1107cce292def859fbf1a8c --- /dev/null +++ b/Golden_Repo/2019a/p/PLUMED/PLUMED-2.5.1-iomkl-2019a.eb @@ -0,0 +1,50 @@ +# by Ward Poelmans <wpoely86@gmail.com> + +easyblock = 'ConfigureMake' + +name = 'PLUMED' +version = '2.5.1' + +homepage = 'http://www.plumed.org' +description = """PLUMED is an open source library for free energy calculations in molecular systems which + works together with some of the most popular molecular dynamics engines. Free energy calculations can be + performed as a function of many order parameters with a particular focus on biological problems, using + state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. + The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'usempi': 'True'} + +source_urls = ['https://github.com/plumed/plumed2/archive/'] +sources = ['v%(version)s.tar.gz'] + +patches = [ + #'plumed_2.3.3_gromacs_2016.4.patch', + # Plumed 2.5.1 caused an assertion error in BFD with ld -r -o (binutils 2.31.1). ld.gold seems to link fine. + 'plumed_ld.gold.patch', +] + +dependencies = [ + ('zlib', '1.2.11'), + ('GSL', '2.5'), + ('libmatheval', '1.1.11'), +] + +preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" ' +configopts = ' --exec-prefix=%(installdir)s --enable-gsl --enable-modules=all' +prebuildopts = 'source sourceme.sh && ' + +sanity_check_paths = { + 'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT], + 'dirs': ['lib/plumed'] +} + +modextrapaths = { + 'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT, + 'PLUMED_ROOT': 'lib/plumed', +} + +moduleclass = 'chem' diff --git a/Golden_Repo/2019a/p/PLUMED/PLUMED-2.5.3-iomkl-2019a.eb b/Golden_Repo/2019a/p/PLUMED/PLUMED-2.5.3-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..bb26750c1b44ffab5567699188da1b301a0a4d4b --- /dev/null +++ b/Golden_Repo/2019a/p/PLUMED/PLUMED-2.5.3-iomkl-2019a.eb @@ -0,0 +1,50 @@ +# by Ward Poelmans <wpoely86@gmail.com> +# +easyblock = 'ConfigureMake' + +name = 'PLUMED' +version = '2.5.3' + +homepage = 'http://www.plumed.org' +description = """PLUMED is an open source library for free energy calculations in molecular systems which + works together with some of the most popular molecular dynamics engines. Free energy calculations can be + performed as a function of many order parameters with a particular focus on biological problems, using + state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. + The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'usempi': 'True'} + +source_urls = ['https://github.com/plumed/plumed2/archive/'] +sources = ['v%(version)s.tar.gz'] + +patches = [ + #'plumed_2.3.3_gromacs_2016.4.patch', + # Plumed 2.5.1 caused an assertion error in BFD with ld -r -o (binutils 2.31.1). ld.gold seems to link fine. + 'plumed_ld.gold.patch', +] + +dependencies = [ + ('zlib', '1.2.11'), + ('GSL', '2.5'), + ('libmatheval', '1.1.11'), +] + +preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" ' +configopts = ' --exec-prefix=%(installdir)s --enable-gsl --enable-modules=all' +prebuildopts = 'source sourceme.sh && ' + +sanity_check_paths = { + 'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT], + 'dirs': ['lib/plumed'] +} + +modextrapaths = { + 'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT, + 'PLUMED_ROOT': 'lib/plumed', +} + +moduleclass = 'chem' diff --git a/Golden_Repo/2019a/q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-iomkl-2019a.eb b/Golden_Repo/2019a/q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..8ffef85a13b20fbacbe4c8386226e05badae30a5 --- /dev/null +++ b/Golden_Repo/2019a/q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-iomkl-2019a.eb @@ -0,0 +1,50 @@ +name = 'QuantumESPRESSO' +version = '6.4.1' + +homepage = 'https://www.quantum-espresso.org' +description = """Quantum ESPRESSO is an integrated suite of computer codes + for electronic-structure calculations and materials modeling at the nanoscale. + It is based on density-functional theory, plane waves, and pseudopotentials + (both norm-conserving and ultrasoft). +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'usempi': True, 'openmp': True} + +# major part of this list was determined from espresso/install/plugins_list +# - There is currently no plumed version that works for QME 6.3 +# - Yambo is better to install outside of QM-E, there are problems +# building it with openmp turned on and the intel toolchain and there is +# no added benefit to build it inside QM-E +# - Want is never installed in bin/ (since it first shows up in 4.2) so +# don't bother building it here. +source_urls = [ + 'https://github.com/QEF/q-e/releases/download/qe-%(version)s/', + 'https://github.com/dceresoli/qe-gipaw/archive/', + 'https://github.com/wannier-developers/wannier90/archive/', +] +sources = [ + 'qe-%(version)s_release_pack.tgz', +# {'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz'}, + {'filename': 'wannier90-3.0.0.tar.gz', 'download_filename': 'v3.0.0.tar.gz'}, +] + +dependencies = [ + ('HDF5', '1.10.5'), + ('ELPA', '2018.11.001'), + ('libxc', '4.3.4'), +] + +# The third party packages should be installed separately and added as +# dependencies. The exception is w90, which is force built, and gipaw +# which depends on qe source +# gipaw is disabled in this build because it doesn't have a version compatible with 6.4.1 +#buildopts = 'all gwl xspectra couple epw gipaw w90' +buildopts = 'all gwl xspectra couple epw w90' + +# parallel build tends to fail +parallel = 1 + +moduleclass = 'chem' diff --git a/Golden_Repo/2019a/s/SuiteSparse/SuiteSparse-5.4.0-gomkl-2019a-METIS-5.1.0.eb b/Golden_Repo/2019a/s/SuiteSparse/SuiteSparse-5.4.0-gomkl-2019a-METIS-5.1.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..5c15316f7ebd3c96f7bffcd93c1d75849890100e --- /dev/null +++ b/Golden_Repo/2019a/s/SuiteSparse/SuiteSparse-5.4.0-gomkl-2019a-METIS-5.1.0.eb @@ -0,0 +1,32 @@ +name = 'SuiteSparse' +version = '5.4.0' + +homepage = 'http://faculty.cse.tamu.edu/davis/suitesparse.html' +description = "SuiteSparse is a collection of libraries manipulate sparse matrices." + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'opt': True, 'unroll': True, 'pic': True} + +source_urls = ['http://faculty.cse.tamu.edu/davis/SuiteSparse/'] +sources = [SOURCE_TAR_GZ] + +patches = ['%(namelower)s-%(version)s-mongoose_lib.patch'] + +metis = 'METIS' +metis_ver = '5.1.0' +versionsuffix = '-%s-%s' % (metis, metis_ver) +dependencies = [(metis, metis_ver)] + +preconfigopts = 'MY_METIS_LIB="$EBROOTMETIS/lib/libmetis.so" ' +prebuildopts = 'MY_METIS_LIB="$EBROOTMETIS/lib/libmetis.so" ' +preinstallopts = 'MY_METIS_LIB="$EBROOTMETIS/lib/libmetis.so" ' + +builddependencies = [ + ('CMake', '3.14.0') +] + +maxparallel = 1 + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/s/SuiteSparse/SuiteSparse-5.4.0-iomkl-2019a-METIS-5.1.0.eb b/Golden_Repo/2019a/s/SuiteSparse/SuiteSparse-5.4.0-iomkl-2019a-METIS-5.1.0.eb new file mode 100644 index 0000000000000000000000000000000000000000..3f69ece868bcb7fdf82c21859dff18008c879438 --- /dev/null +++ b/Golden_Repo/2019a/s/SuiteSparse/SuiteSparse-5.4.0-iomkl-2019a-METIS-5.1.0.eb @@ -0,0 +1,33 @@ +name = 'SuiteSparse' +version = '5.4.0' + +homepage = 'http://faculty.cse.tamu.edu/davis/suitesparse.html' +description = """SuiteSparse is a collection of libraries manipulate sparse matrices. +""" + +site_contacts = 'sc@fz-juelich.de' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'opt': True, 'unroll': True, 'pic': True} + +source_urls = ['http://faculty.cse.tamu.edu/davis/SuiteSparse/'] +sources = [SOURCE_TAR_GZ] + +patches = ['%(namelower)s-%(version)s-mongoose_lib.patch'] + +metis = 'METIS' +metis_ver = '5.1.0' +versionsuffix = '-%s-%s' % (metis, metis_ver) +dependencies = [(metis, metis_ver)] + +preconfigopts = 'MY_METIS_LIB="$EBROOTMETIS/lib/libmetis.so" ' +prebuildopts = 'MY_METIS_LIB="$EBROOTMETIS/lib/libmetis.so" ' +preinstallopts = 'MY_METIS_LIB="$EBROOTMETIS/lib/libmetis.so" ' + +builddependencies = [ + ('CMake', '3.14.0') +] + +maxparallel = 1 + +moduleclass = 'numlib' diff --git a/Golden_Repo/2019a/s/sundials/sundials-3.2.1-gomkl-2019a.eb b/Golden_Repo/2019a/s/sundials/sundials-3.2.1-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..ce32f2a0e6251c84b7879d9e3512ab7263d71d72 --- /dev/null +++ b/Golden_Repo/2019a/s/sundials/sundials-3.2.1-gomkl-2019a.eb @@ -0,0 +1,69 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild +# +# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de> +# +# https://computation.llnl.gov/casc/sundials/main.html +# +## + +easyblock = 'CMakeMake' +name = 'sundials' +version = '3.2.1' + +homepage = 'https://computation.llnl.gov/casc/sundials/main.html' +description ="""SUNDIALS is a SUite of Nonlinear and DIfferential/ALgebraic equation Solvers. It consists of the +following six solvers: CVODE, solves initial value problems for ordinary differential equation (ODE) systems; CVODES, +solves ODE systems and includes sensitivity analysis capabilities (forward and adjoint); ARKODE, solves initial value +ODE problems with additive Runge-Kutta methods, include support for IMEX methods; IDA, solves initial value problems for +differential-algebraic equation (DAE) systems; IDAS, solves DAE systems and includes sensitivity analysis capabilities +(forward and adjoint); KINSOL, solves nonlinear algebraic systems. +""" + +examples = 'Examples can be found in $EBROOTSUNDIALS/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True, 'openmp':True} + +source_urls = ['http://computation.llnl.gov/projects/sundials/download/'] +sources = [SOURCELOWER_TAR_GZ] + +separate_build_dir = 'True' + +builddependencies = [ + ('CMake','3.14.0'), +] + +dependencies = [ + ('Hypre', '2.15.1') +] + +configopts = [ + '-DBUILD_SHARED_LIBS=ON '+ + '-DMPI_ENABLE=ON '+ + '-DFCMIX_ENABLE=ON '+ + '-DOPENMP_ENABLE=ON '+ + '-DCXX_ENABLE=ON '+ + '-DLAPACK_ENABLE=ON -DLAPACK_LIBRARIES="$LIBLAPACK" '+ + '-DHYPRE_ENABLE=ON -DHYPRE_INCLUDE_DIR="$EBROOTHYPRE/include" ' +] + +postinstallcmds = [ + "cp -r examples %(installdir)s/examples", + "ln -s %(installdir)s/lib64 %(installdir)s/lib", +] + +sanity_check_paths = { + 'files': [], + 'dirs': ["examples", "include", "lib64"], +} + +modextravars = { + 'SUNDIALS_ROOT': '%(installdir)s', + 'SUNDIALS_LIB': '%(installdir)s/lib64', + 'SUNDIALS_INCLUDE': '%(installdir)s/include' +} + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/s/sundials/sundials-3.2.1-iomkl-2019a.eb b/Golden_Repo/2019a/s/sundials/sundials-3.2.1-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..9ce1d772cee69eeefad55508a5e9019b75f0487c --- /dev/null +++ b/Golden_Repo/2019a/s/sundials/sundials-3.2.1-iomkl-2019a.eb @@ -0,0 +1,69 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild +# +# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de> +# +# https://computation.llnl.gov/casc/sundials/main.html +# +## + +easyblock = 'CMakeMake' +name = 'sundials' +version = '3.2.1' + +homepage = 'https://computation.llnl.gov/casc/sundials/main.html' +description ="""SUNDIALS is a SUite of Nonlinear and DIfferential/ALgebraic equation Solvers. It consists of the +following six solvers: CVODE, solves initial value problems for ordinary differential equation (ODE) systems; CVODES, +solves ODE systems and includes sensitivity analysis capabilities (forward and adjoint); ARKODE, solves initial value +ODE problems with additive Runge-Kutta methods, include support for IMEX methods; IDA, solves initial value problems for +differential-algebraic equation (DAE) systems; IDAS, solves DAE systems and includes sensitivity analysis capabilities +(forward and adjoint); KINSOL, solves nonlinear algebraic systems. +""" + +examples = 'Examples can be found in $EBROOTSUNDIALS/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True, 'openmp':True} + +source_urls = ['http://computation.llnl.gov/projects/sundials/download/'] +sources = [SOURCELOWER_TAR_GZ] + +separate_build_dir = 'True' + +builddependencies = [ + ('CMake','3.14.0'), +] + +dependencies = [ + ('Hypre', '2.15.1') +] + +configopts = [ + '-DBUILD_SHARED_LIBS=ON '+ + '-DMPI_ENABLE=ON '+ + '-DFCMIX_ENABLE=ON '+ + '-DOPENMP_ENABLE=ON '+ + '-DCXX_ENABLE=ON '+ + '-DLAPACK_ENABLE=ON -DLAPACK_LIBRARIES="$LIBLAPACK" '+ + '-DHYPRE_ENABLE=ON -DHYPRE_INCLUDE_DIR="$EBROOTHYPRE/include" ' +] + +postinstallcmds = [ + "cp -r examples %(installdir)s/examples", + "ln -s %(installdir)s/lib64 %(installdir)s/lib", +] + +sanity_check_paths = { + 'files': [], + 'dirs': ["examples", "include", "lib64"], +} + +modextravars = { + 'SUNDIALS_ROOT': '%(installdir)s', + 'SUNDIALS_LIB': '%(installdir)s/lib64', + 'SUNDIALS_INCLUDE': '%(installdir)s/include' +} + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/s/sundials/sundials-4.1.0-gomkl-2019a.eb b/Golden_Repo/2019a/s/sundials/sundials-4.1.0-gomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..6bddeb93a61aadb39d5ed5662ca1cc54eb6fd156 --- /dev/null +++ b/Golden_Repo/2019a/s/sundials/sundials-4.1.0-gomkl-2019a.eb @@ -0,0 +1,69 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild +# +# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de> +# +# https://computation.llnl.gov/casc/sundials/main.html +# +## + +easyblock = 'CMakeMake' +name = 'sundials' +version = '4.1.0' + +homepage = 'https://computation.llnl.gov/casc/sundials/main.html' +description ="""SUNDIALS is a SUite of Nonlinear and DIfferential/ALgebraic equation Solvers. It consists of the +following six solvers: CVODE, solves initial value problems for ordinary differential equation (ODE) systems; CVODES, +solves ODE systems and includes sensitivity analysis capabilities (forward and adjoint); ARKODE, solves initial value +ODE problems with additive Runge-Kutta methods, include support for IMEX methods; IDA, solves initial value problems for +differential-algebraic equation (DAE) systems; IDAS, solves DAE systems and includes sensitivity analysis capabilities +(forward and adjoint); KINSOL, solves nonlinear algebraic systems. +""" + +examples = 'Examples can be found in $EBROOTSUNDIALS/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'gomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True, 'openmp':True} + +source_urls = ['http://computation.llnl.gov/projects/sundials/download/'] +sources = [SOURCELOWER_TAR_GZ] + +separate_build_dir = 'True' + +builddependencies = [ + ('CMake','3.14.0'), +] + +dependencies = [ + ('Hypre', '2.15.1') +] + +configopts = [ + '-DBUILD_SHARED_LIBS=ON '+ + '-DMPI_ENABLE=ON '+ + '-DFCMIX_ENABLE=ON '+ + '-DOPENMP_ENABLE=ON '+ + '-DCXX_ENABLE=ON '+ + '-DLAPACK_ENABLE=ON -DLAPACK_LIBRARIES="$LIBLAPACK" '+ + '-DHYPRE_ENABLE=ON -DHYPRE_INCLUDE_DIR="$EBROOTHYPRE/include" ' +] + +postinstallcmds = [ + "cp -r examples %(installdir)s/examples", + "ln -s %(installdir)s/lib64 %(installdir)s/lib", +] + +sanity_check_paths = { + 'files': [], + 'dirs': ["examples", "include", "lib64"], +} + +modextravars = { + 'SUNDIALS_ROOT': '%(installdir)s', + 'SUNDIALS_LIB': '%(installdir)s/lib64', + 'SUNDIALS_INCLUDE': '%(installdir)s/include' +} + +moduleclass = 'math' diff --git a/Golden_Repo/2019a/s/sundials/sundials-4.1.0-iomkl-2019a.eb b/Golden_Repo/2019a/s/sundials/sundials-4.1.0-iomkl-2019a.eb new file mode 100644 index 0000000000000000000000000000000000000000..3b0b0895f1d581b831d30c57f2c9354ba6ad40c5 --- /dev/null +++ b/Golden_Repo/2019a/s/sundials/sundials-4.1.0-iomkl-2019a.eb @@ -0,0 +1,69 @@ +## +# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild +# +# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de> +# +# https://computation.llnl.gov/casc/sundials/main.html +# +## + +easyblock = 'CMakeMake' +name = 'sundials' +version = '4.1.0' + +homepage = 'https://computation.llnl.gov/casc/sundials/main.html' +description ="""SUNDIALS is a SUite of Nonlinear and DIfferential/ALgebraic equation Solvers. It consists of the +following six solvers: CVODE, solves initial value problems for ordinary differential equation (ODE) systems; CVODES, +solves ODE systems and includes sensitivity analysis capabilities (forward and adjoint); ARKODE, solves initial value +ODE problems with additive Runge-Kutta methods, include support for IMEX methods; IDA, solves initial value problems for +differential-algebraic equation (DAE) systems; IDAS, solves DAE systems and includes sensitivity analysis capabilities +(forward and adjoint); KINSOL, solves nonlinear algebraic systems. +""" + +examples = 'Examples can be found in $EBROOTSUNDIALS/examples' + +site_contacts = 'I. Gutheil (i.gutheil@fz-juelich.de)' + +toolchain = {'name': 'iomkl', 'version': '2019a'} +toolchainopts = {'optarch': True, 'usempi': True, 'openmp':True} + +source_urls = ['http://computation.llnl.gov/projects/sundials/download/'] +sources = [SOURCELOWER_TAR_GZ] + +separate_build_dir = 'True' + +builddependencies = [ + ('CMake','3.14.0'), +] + +dependencies = [ + ('Hypre', '2.15.1') +] + +configopts = [ + '-DBUILD_SHARED_LIBS=ON '+ + '-DMPI_ENABLE=ON '+ + '-DFCMIX_ENABLE=ON '+ + '-DOPENMP_ENABLE=ON '+ + '-DCXX_ENABLE=ON '+ + '-DLAPACK_ENABLE=ON -DLAPACK_LIBRARIES="$LIBLAPACK" '+ + '-DHYPRE_ENABLE=ON -DHYPRE_INCLUDE_DIR="$EBROOTHYPRE/include" ' +] + +postinstallcmds = [ + "cp -r examples %(installdir)s/examples", + "ln -s %(installdir)s/lib64 %(installdir)s/lib", +] + +sanity_check_paths = { + 'files': [], + 'dirs': ["examples", "include", "lib64"], +} + +modextravars = { + 'SUNDIALS_ROOT': '%(installdir)s', + 'SUNDIALS_LIB': '%(installdir)s/lib64', + 'SUNDIALS_INCLUDE': '%(installdir)s/include' +} + +moduleclass = 'math'