From d9d78eb489b0f259b0d8325eed7f897ff60b381a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= Date: Thu, 11 Oct 2018 08:37:16 +0200 Subject: [PATCH] new file: b/BeoPEST/BeoPEST-14.02-GCC-6.3.0-2.27.eb new file: l/libxc/libxc-4.1.0-intel-2017a.eb new file: n/numpy/numpy-1.8.2-Py-2.7.eb new file: o/Octopus/Octopus-8.2-intel-2017a-mpi.eb --- b/BeoPEST/BeoPEST-14.02-GCC-6.3.0-2.27.eb | 39 +++++++++++++++++ l/libxc/libxc-4.1.0-intel-2017a.eb | 47 ++++++++++++++++++++ n/numpy/numpy-1.8.2-Py-2.7.eb | 30 +++++++++++++ o/Octopus/Octopus-8.2-intel-2017a-mpi.eb | 52 +++++++++++++++++++++++ 4 files changed, 168 insertions(+) create mode 100644 b/BeoPEST/BeoPEST-14.02-GCC-6.3.0-2.27.eb create mode 100644 l/libxc/libxc-4.1.0-intel-2017a.eb create mode 100644 n/numpy/numpy-1.8.2-Py-2.7.eb create mode 100644 o/Octopus/Octopus-8.2-intel-2017a-mpi.eb diff --git a/b/BeoPEST/BeoPEST-14.02-GCC-6.3.0-2.27.eb b/b/BeoPEST/BeoPEST-14.02-GCC-6.3.0-2.27.eb new file mode 100644 index 00000000..71c93d6b --- /dev/null +++ b/b/BeoPEST/BeoPEST-14.02-GCC-6.3.0-2.27.eb @@ -0,0 +1,39 @@ +# IT4Innovations 2018 + +easyblock = 'MakeCp' + +name = 'BeoPEST' +version = '14.02' + +homepage = 'http://www.prinmath.com/pest/' +description = """BeoPEST is a special version of John Doherty's PEST adapted for Beowulf clusters. BeoPEST is identical in operation to Parallel PEST, except that it instead of a master and slaves that communicate through the file system, BeoPEST uses a master and smart slaves that communicate via TCP/IP or MPI. BeoPEST also uses smart slaves which offloads much of the effort to the slaves which is important for BeoPEST to scale to hundreds or thousands of slaves. +More detail is provided in the BeoPEST Documentation.""" + +toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'} +toolchainopts = {'pic': True} + +source_urls = ['http://www.prinmath.com/pest/'] +sources = ['%(namelower)s-%(version)s.zip'] + +dependencies = [('OpenMPI', '2.1.1')] + +skipsteps = ['configure'] + +prebuildopts = 'mkdir bin && ' +prebuildopts += 'cd bin && ' +prebuildopts += 'cp ../src/makefile . && ' + +parallel = 1 + +files_to_copy = [ + ('bin'), + 'README' +] + +sanity_check_paths = { + 'files': [ + 'README'], + 'dirs': ['bin'], +} + +moduleclass = 'tools' diff --git a/l/libxc/libxc-4.1.0-intel-2017a.eb b/l/libxc/libxc-4.1.0-intel-2017a.eb new file mode 100644 index 00000000..e3edf0e8 --- /dev/null +++ b/l/libxc/libxc-4.1.0-intel-2017a.eb @@ -0,0 +1,47 @@ +# IT4Innovations 2017 + +easyblock = 'ConfigureMake' + +name = 'libxc' +version = '4.1.0' + +homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc' +description = """Libxc is a library of exchange-correlation functionals for density-functional theory. + The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'lowopt': True, 'pic': True, 'opt': True} + +source_urls = [ + 'http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/'] +sources = [SOURCE_TAR_GZ] + +builddependencies = [ + ('Autoconf', '2.69', '', True), + ('libtool', '2.4.6'), +] + +configopts = 'CXXFLAGS="-O2 -fPIC" CFLAGS="-O2 -fPIC" FC=mpiifort --enable-fortran --enable-shared' + +# From the libxc mailing list +# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect +# a fully working testsuite soon (unless someone wants to volunteer to do +# it, of course ) In the meantime, unless the majority of the tests +# fail, your build should be fine. +runtest = 'check' + +sanity_check_paths = { + 'files': [ + 'lib/libxc%s.%s' % + (x, y) for x in [ + '', 'f90'] for y in [ + 'a', SHLIB_EXT]], 'dirs': ['include'], } + +postinstallcmds = [ + 'cp src/util.h %(installdir)s/include', + 'cp testsuite/ %(installdir)s/testsuite -R', +] + +parallel = 1 + +moduleclass = 'chem' diff --git a/n/numpy/numpy-1.8.2-Py-2.7.eb b/n/numpy/numpy-1.8.2-Py-2.7.eb new file mode 100644 index 00000000..3be06670 --- /dev/null +++ b/n/numpy/numpy-1.8.2-Py-2.7.eb @@ -0,0 +1,30 @@ +# IT4Innovations 2018 + +easyblock = 'PythonPackage' + +name = 'numpy' +version = '1.8.2' + +homepage = 'http://www.numpy.org' +description = """NumPy is the fundamental package needed for scientific computing with Python.""" + +toolchain = {'name': 'Py', 'version': '2.7'} + +source_urls = ['https://github.com/numpy/numpy/archive/'] +sources = ['v1.8.2.tar.gz'] + +patch = [ + 'numpy-1.8.1-mkl.patch', + # 'numpy-1.11.0-sse42.patch' +] + +dependencies = [ + ('mkl', '2017.4.239', '', True), +] + +sanity_check_paths = {'files': ['bin/f2py'], 'dirs': ['lib/python2.7/'], } + +sanity_check_commands = [ + ('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')] + +moduleclass = 'python' diff --git a/o/Octopus/Octopus-8.2-intel-2017a-mpi.eb b/o/Octopus/Octopus-8.2-intel-2017a-mpi.eb new file mode 100644 index 00000000..c3cd711a --- /dev/null +++ b/o/Octopus/Octopus-8.2-intel-2017a-mpi.eb @@ -0,0 +1,52 @@ +easyblock = 'ConfigureMake' + +name = 'Octopus' +version = '8.2' +versionsuffix = '-mpi' + +homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page' +description = """Octopus is a scientific program aimed at the ab initio virtual experimentation +on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically +within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations +in time. Nuclei are described classically as point particles. +Electron-nucleus interaction is described within the pseudopotential approximation.""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'usempi': True, 'opt': True} + +sources = [SOURCELOWER_TAR_GZ] +source_urls = [ + 'http://www.tddft.org/programs/octopus/down.php?file=%(version)s/'] + +builddependencies = [ + ('Bison', '3.0.4', '', True), + ('Perl', '5.26.1'), +] + +dependencies = [ + ('libxc', '4.1.0'), + ('netCDF', '4.4.1.1'), + ('netCDF-Fortran', '4.4.4'), + ('FFTW', '3.3.6'), + ('PFFT', '1.0.8-alpha'), + ('ETSF_IO', '1.0.4'), + ('GSL', '2.3'), +] + +configopts = 'FC="mpiifort" FCFLAGS="-O2 -xHost" --disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib ' +configopts += '--with-libxc-prefix=$EBROOTLIBXC --with-gsl-prefix=$EBROOTGSL ' +configopts += '--with-blas="-L$BLAS_LIB_DIR $LIBBLAS" ' +configopts += '--with-blacs="$MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.a" ' +configopts += '--with-scalapack="$MKLROOT/lib/intel64/libmkl_scalapack_lp64.a" ' +configopts += '--with-netcdf-prefix=$EBROOTNETCDFMINFORTRAN ' +configopts += '--with-etsf-io-prefix=$EBROOTETSF_IO ' +configopts += '--with-pfft-prefix=$EBROOTPFFT --with-mpifftw-prefix=$EBROOTFFTW ' + +runtest = 'MPIEXEC=`which mpirun` check' + +sanity_check_paths = { + 'files': ["bin/octopus_mpi"], + 'dirs': [] +} + +moduleclass = 'chem'