From 752e3c015a7e22153e4d7bc79842ab331c0d6268 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= Date: Wed, 8 Jan 2020 09:47:51 +0100 Subject: [PATCH] new file: a/Anaconda3/Anaconda3-2019.10.eb new file: c/CMake/CMake-3.16.2.eb modified: c/CUDA/CUDA-10.1.243.eb modified: c/CUDA/CUDA-10.2.89.eb modified: c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb new file: c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb new file: e/ELPA/ELPA-2019.11.001-intel-2019a.eb new file: f/FFTW/FFTW-3.3.8-intel-2019a.eb new file: f/FFTW/FFTW-3.3.8.eb new file: g/gnuplot/gnuplot-5.2.8.eb new file: h/h5py/h5py-2.9.0-Py-3.7.eb new file: j/Java/Java-1.8.0_221.eb new file: l/libgcrypt/libgcrypt-1.8.4.eb new file: l/libgpg-error/libgpg-error-1.36.eb new file: l/libxc/libxc-4.3.4-intel-2019a.eb new file: l/libyaml/libyaml-0.2.2.eb new file: l/lxml/lxml-4.3.0-Py-3.7.eb new file: m/matplotlib/matplotlib-3.1.0-Py-3.7.eb new file: m/mkl/mkl-2019.5.281.eb new file: n/numpy/numpy-1.18.1-Py-3.6.eb modified: o/Octave/Octave-5.1.0-intel-2017c.eb new file: o/Octave/Octave-5.1.0-intel-2019a.eb modified: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb new file: p/PyYAML/PyYAML-5.1.2-Py-3.6.eb new file: p/phono3py/phono3py-1.18.2-Py-3.6.eb new file: p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb --- a/Anaconda3/Anaconda3-2019.10.eb | 19 +++++++ c/CMake/CMake-3.16.2.eb | 30 +++++++++++ c/CUDA/CUDA-10.1.243.eb | 4 ++ c/CUDA/CUDA-10.2.89.eb | 4 ++ c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb | 2 +- c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb | 35 +++++++++++++ e/ELPA/ELPA-2019.11.001-intel-2019a.eb | 27 ++++++++++ f/FFTW/FFTW-3.3.8-intel-2019a.eb | 34 +++++++++++++ f/FFTW/FFTW-3.3.8.eb | 26 ++++++++++ g/gnuplot/gnuplot-5.2.8.eb | 34 +++++++++++++ h/h5py/h5py-2.9.0-Py-3.7.eb | 25 +++++++++ j/Java/Java-1.8.0_221.eb | 16 ++++++ l/libgcrypt/libgcrypt-1.8.4.eb | 24 +++++++++ l/libgpg-error/libgpg-error-1.36.eb | 22 ++++++++ l/libxc/libxc-4.3.4-intel-2019a.eb | 47 +++++++++++++++++ l/libyaml/libyaml-0.2.2.eb | 21 ++++++++ l/lxml/lxml-4.3.0-Py-3.7.eb | 24 +++++++++ m/matplotlib/matplotlib-3.1.0-Py-3.7.eb | 29 +++++++++++ m/mkl/mkl-2019.5.281.eb | 33 ++++++++++++ n/numpy/numpy-1.18.1-Py-3.6.eb | 31 +++++++++++ o/Octave/Octave-5.1.0-intel-2017c.eb | 24 ++++----- o/Octave/Octave-5.1.0-intel-2019a.eb | 39 ++++++++++++++ p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb | 2 +- p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb | 51 +++++++++++++++++++ p/PyYAML/PyYAML-5.1.2-Py-3.6.eb | 30 +++++++++++ p/phono3py/phono3py-1.18.2-Py-3.6.eb | 25 +++++++++ p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb | 36 +++++++++++++ 27 files changed, 680 insertions(+), 14 deletions(-) create mode 100644 a/Anaconda3/Anaconda3-2019.10.eb create mode 100644 c/CMake/CMake-3.16.2.eb create mode 100644 c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb create mode 100644 e/ELPA/ELPA-2019.11.001-intel-2019a.eb create mode 100644 f/FFTW/FFTW-3.3.8-intel-2019a.eb create mode 100644 f/FFTW/FFTW-3.3.8.eb create mode 100644 g/gnuplot/gnuplot-5.2.8.eb create mode 100644 h/h5py/h5py-2.9.0-Py-3.7.eb create mode 100644 j/Java/Java-1.8.0_221.eb create mode 100644 l/libgcrypt/libgcrypt-1.8.4.eb create mode 100644 l/libgpg-error/libgpg-error-1.36.eb create mode 100644 l/libxc/libxc-4.3.4-intel-2019a.eb create mode 100644 l/libyaml/libyaml-0.2.2.eb create mode 100644 l/lxml/lxml-4.3.0-Py-3.7.eb create mode 100644 m/matplotlib/matplotlib-3.1.0-Py-3.7.eb create mode 100644 m/mkl/mkl-2019.5.281.eb create mode 100644 n/numpy/numpy-1.18.1-Py-3.6.eb create mode 100644 o/Octave/Octave-5.1.0-intel-2019a.eb create mode 100644 p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb create mode 100644 p/PyYAML/PyYAML-5.1.2-Py-3.6.eb create mode 100644 p/phono3py/phono3py-1.18.2-Py-3.6.eb create mode 100644 p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb diff --git a/a/Anaconda3/Anaconda3-2019.10.eb b/a/Anaconda3/Anaconda3-2019.10.eb new file mode 100644 index 00000000..772b1a28 --- /dev/null +++ b/a/Anaconda3/Anaconda3-2019.10.eb @@ -0,0 +1,19 @@ +# IT4Innovations 2020 + +easyblock = 'EB_Anaconda' + +name = 'Anaconda3' +version = '2019.10' + +homepage = 'https://www.continuum.io/anaconda-overview' +description = """Built to local_complement the rich, open source Python community, +the Anaconda platform provides an enterprise-ready data analytics platform +that empowers local_companies to adopt a modern open data science analytics architecture. +""" + +toolchain = SYSTEM + +source_urls = ['https://repo.continuum.io/archive/'] +sources = ['%(name)s-%(version)s-Linux-x86_64.sh'] + +moduleclass = 'lang' diff --git a/c/CMake/CMake-3.16.2.eb b/c/CMake/CMake-3.16.2.eb new file mode 100644 index 00000000..50733918 --- /dev/null +++ b/c/CMake/CMake-3.16.2.eb @@ -0,0 +1,30 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'CMake' +version = '3.16.2' + +homepage = 'http://www.cmake.org' +description = """CMake, the cross-platform, open-source build system. + CMake is a family of tools designed to build, test and package software.""" + +toolchain = SYSTEM + +source_urls = ['http://www.cmake.org/files/v%(version_major_minor)s'] +sources = [SOURCELOWER_TAR_GZ] + +configopts = '-- -DCMAKE_USE_OPENSSL=1' + +dependencies = [ + ('ncurses', '6.1'), +] + +osdependencies = [('openssl-devel', 'libssl-dev', 'libopenssl-devel')] + +sanity_check_paths = { + 'files': ["bin/%s" % x for x in ['cmake', 'cpack', 'ctest']], + 'dirs': [], +} + +moduleclass = 'devel' diff --git a/c/CUDA/CUDA-10.1.243.eb b/c/CUDA/CUDA-10.1.243.eb index 1c650b77..5f95064b 100644 --- a/c/CUDA/CUDA-10.1.243.eb +++ b/c/CUDA/CUDA-10.1.243.eb @@ -14,6 +14,10 @@ source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version_maj sources = ['%(namelower)s_%(version)s_418.87.00_linux.run'] checksums = ['e7c22dc21278eb1b82f34a60ad7640b41ad3943d929bebda3008b72536855d31'] +dependencies = [ + ('Java', '1.8.0_221'), +] + postinstallcmds = ['rm -f /tmp/cuda-installer.log'] modluafooter = 'add_property("arch","gpu")' diff --git a/c/CUDA/CUDA-10.2.89.eb b/c/CUDA/CUDA-10.2.89.eb index 29f35e8e..4c3bb98f 100644 --- a/c/CUDA/CUDA-10.2.89.eb +++ b/c/CUDA/CUDA-10.2.89.eb @@ -13,6 +13,10 @@ toolchain = SYSTEM source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version_major_minor)s/Prod/local_installers/'] sources = ['%(namelower)s_%(version)s_440.33.01_linux.run'] +dependencies = [ + ('Java', '1.8.0_221'), +] + postinstallcmds = ['rm -f /tmp/cuda-installer.log'] modluafooter = 'add_property("arch","gpu")' diff --git a/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb b/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb index 2e60f401..2853e2d6 100644 --- a/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb +++ b/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb @@ -15,7 +15,7 @@ source_urls = ['https://github.com/SebWouters/CheMPS2/archive/'] sources = ['v%(version)s.tar.gz'] builddependencies = [ - ('CMake', '3.14.1', '', True) + ('CMake', '3.16.2', '', True) ] dependencies = [ diff --git a/c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb b/c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb new file mode 100644 index 00000000..e06985dd --- /dev/null +++ b/c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb @@ -0,0 +1,35 @@ +# IT4Innovations 2020 + +easyblock = 'CMakeMake' + +name = 'CheMPS2' +version = '1.8.9' + +homepage = 'https://github.com/SebWouters/CheMPS2' +description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the +density matrix renormalization group (DMRG) for ab initio quantum chemistry.""" + +toolchain = {'name': 'intel', 'version': '2019a'} + +source_urls = ['https://github.com/SebWouters/CheMPS2/archive/'] +sources = ['v%(version)s.tar.gz'] + +builddependencies = [ + ('CMake', '3.16.2', '', True) +] + +dependencies = [ + ('HDF5', '1.10.5') +] + +pretestopts = 'export OMP_NUM_THREADS=1 && ' +#runtest = 'test' + +separate_build_dir = True + +sanity_check_paths = { + 'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'], + 'dirs': ['include/chemps2'] +} + +moduleclass = 'chem' diff --git a/e/ELPA/ELPA-2019.11.001-intel-2019a.eb b/e/ELPA/ELPA-2019.11.001-intel-2019a.eb new file mode 100644 index 00000000..22322a05 --- /dev/null +++ b/e/ELPA/ELPA-2019.11.001-intel-2019a.eb @@ -0,0 +1,27 @@ +# IT4Innovations 2020 + +name = 'ELPA' +version = '2019.11.001' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications .""" + +toolchain = {'name': 'intel', 'version': '2019a'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] + +preconfigopts = "export FC='mpiifort' && " +preconfigopts += "export CC='mpicc' && " +preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && ' +preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && ' +preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && ' +preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && ' +configopts = '--enable-option-checking=fatal' + +builddependencies = [ + ('Autotools', '20180311', '', True), +] + +moduleclass = 'math' diff --git a/f/FFTW/FFTW-3.3.8-intel-2019a.eb b/f/FFTW/FFTW-3.3.8-intel-2019a.eb new file mode 100644 index 00000000..8f30e2ae --- /dev/null +++ b/f/FFTW/FFTW-3.3.8-intel-2019a.eb @@ -0,0 +1,34 @@ +# IT4Innovations 2020 + +name = 'FFTW' +version = '3.3.8' + +homepage = 'http://www.fftw.org' +description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT) + in one or more dimensions, of arbitrary input size, and of both real and local_complex data.""" + +toolchain = {'name': 'intel', 'version': '2019a'} +toolchainopts = {'pic': True} + +source_urls = [homepage] +sources = [SOURCELOWER_TAR_GZ] + +# no quad precision, requires GCC v4.6 or higher +# see also +# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html +with_quad_prec = False + +# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions +use_fma4 = False + +preconfigopts = "export FC='mpiifort' && " +preconfigopts += "export CC='mpicc' && " +preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && ' +preconfigopts += "export F77='mpiifort' && " +preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && ' +preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && ' +preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && ' + +runtest = 'check' + +moduleclass = 'numlib' diff --git a/f/FFTW/FFTW-3.3.8.eb b/f/FFTW/FFTW-3.3.8.eb new file mode 100644 index 00000000..dfe74174 --- /dev/null +++ b/f/FFTW/FFTW-3.3.8.eb @@ -0,0 +1,26 @@ +# IT4Innovations 2020 + +name = 'FFTW' +version = '3.3.8' + +homepage = 'http://www.fftw.org' +description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT) + in one or more dimensions, of arbitrary input size, and of both real and local_complex data.""" + +toolchain = SYSTEM +toolchainopts = {'pic': True} + +source_urls = [homepage] +sources = [SOURCELOWER_TAR_GZ] + +# no quad precision, requires GCC v4.6 or higher +# see also +# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html +with_quad_prec = False + +# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions +use_fma4 = False + +runtest = 'check' + +moduleclass = 'numlib' diff --git a/g/gnuplot/gnuplot-5.2.8.eb b/g/gnuplot/gnuplot-5.2.8.eb new file mode 100644 index 00000000..03054634 --- /dev/null +++ b/g/gnuplot/gnuplot-5.2.8.eb @@ -0,0 +1,34 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'gnuplot' +version = '5.2.8' + +homepage = 'http://gnuplot.sourceforge.net/' +description = """Portable interactive, function plotting utility""" + +toolchain = SYSTEM + +sources = [SOURCE_TAR_GZ] +source_urls = [('http://sourceforge.net/projects/gnuplot/files', 'download')] + +#dependencies = [ +# ('cairo', '1.14.12'), +# ('libjpeg-turbo', '1.5.3'), +# ('libpng', '1.6.34'), +# ('libgd', '2.2.5'), +# ('Pango', '1.42.1'), +# ('libcerf', '1.5'), +# ('Qt', '4.8.7'), +# ('LibTIFF', '4.0.7'), +#] + +#configopts = '--with-qt=qt4 ' + +sanity_check_paths = { + 'files': ['bin/gnuplot'], + 'dirs': [] +} + +moduleclass = 'vis' diff --git a/h/h5py/h5py-2.9.0-Py-3.7.eb b/h/h5py/h5py-2.9.0-Py-3.7.eb new file mode 100644 index 00000000..c9f388bc --- /dev/null +++ b/h/h5py/h5py-2.9.0-Py-3.7.eb @@ -0,0 +1,25 @@ +# IT4Innovations 2019 + +easyblock = 'PythonPackage' + +name = 'h5py' +version = '2.9.0' + +homepage = 'https://github.com/jupyter/testpath' +description = """Test utilities for code working with files and commands""" + +toolchain = {'name': 'Py', 'version': '3.7'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('HDF5', '1.10.5', ('intel', '2019a')), + ('numpy', '1.16.3'), + ('mpi4py', '3.0.1'), # required for MPI support + ('six', '1.11.0'), +] + +sanity_check_paths = {'files': [], 'dirs': [ + 'lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg'], } +moduleclass = 'python' diff --git a/j/Java/Java-1.8.0_221.eb b/j/Java/Java-1.8.0_221.eb new file mode 100644 index 00000000..fd151497 --- /dev/null +++ b/j/Java/Java-1.8.0_221.eb @@ -0,0 +1,16 @@ +name = 'Java' +version = "1.8.0_221" + +homepage = 'http://java.com/' +description = """Java Platform, Standard Edition (Java SE) lets you develop and deploy + Java applications on desktops and servers.""" + +toolchain = SYSTEM + +# download the tar.gz directly from +# http://www.oracle.com/technetwork/java/javase/downloads/index.html +(vp, vs) = version.split('_') +altver = '%su%s' % (vp.split('.')[1], vs) +sources = ['jdk-%s-linux-x64.tar.gz' % altver] + +moduleclass = 'lang' diff --git a/l/libgcrypt/libgcrypt-1.8.4.eb b/l/libgcrypt/libgcrypt-1.8.4.eb new file mode 100644 index 00000000..ccc3c35d --- /dev/null +++ b/l/libgcrypt/libgcrypt-1.8.4.eb @@ -0,0 +1,24 @@ +# IT4Innovations 2019 + +easyblock = 'ConfigureMake' + +name = 'libgcrypt' +version = '1.8.4' + +homepage = 'https://gnupg.org/related_software/libgcrypt/index.html' +description = """Libgpg-error is a small library that defines common error values for all GnuPG components.""" + +toolchain = SYSTEM + +source_urls = ['https://gnupg.org/ftp/gcrypt/%(name)s/'] +sources = [SOURCE_TAR_BZ2] +checksums = ['f638143a0672628fde0cad745e9b14deb85dffb175709cacc1f4fe24b93f2227'] + +dependencies = [('libgpg-error', '1.36')] + +sanity_check_paths = { + 'files': ['bin/libgcrypt-config', 'include/gcrypt.h', 'lib/libgcrypt.%s' % SHLIB_EXT], + 'dirs': ['share'] +} + +moduleclass = 'system' diff --git a/l/libgpg-error/libgpg-error-1.36.eb b/l/libgpg-error/libgpg-error-1.36.eb new file mode 100644 index 00000000..4981e2ad --- /dev/null +++ b/l/libgpg-error/libgpg-error-1.36.eb @@ -0,0 +1,22 @@ +# IT4Innovations 2019 + +easyblock = 'ConfigureMake' + +name = 'libgpg-error' +version = '1.36' + +homepage = 'https://gnupg.org/related_software/libgpg-error/index.html' +description = """Libgpg-error is a small library that defines common error values for all GnuPG components.""" + +toolchain = SYSTEM + +source_urls = ['https://gnupg.org/ftp/gcrypt/%(name)s/'] +sources = [SOURCE_TAR_BZ2] +checksums = ['babd98437208c163175c29453f8681094bcaf92968a15cafb1a276076b33c97c'] + +sanity_check_paths = { + 'files': ['bin/gpg-error-config', 'include/gpg-error.h', 'lib/libgpg-error.%s' % SHLIB_EXT], + 'dirs': ['share'] +} + +moduleclass = 'system' diff --git a/l/libxc/libxc-4.3.4-intel-2019a.eb b/l/libxc/libxc-4.3.4-intel-2019a.eb new file mode 100644 index 00000000..7de44144 --- /dev/null +++ b/l/libxc/libxc-4.3.4-intel-2019a.eb @@ -0,0 +1,47 @@ +# IT4Innovations 2020 + +easyblock = 'CMakeMake' + +name = 'libxc' +version = '4.3.4' + +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': '2019a'} + +source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/'] +sources = ['libxc-4.3.4.tar.gz'] +patches = ['libxc-%(version)s_rename-F03.patch'] + +builddependencies = [ + ('CMake', '3.16.2', '', True), + ('Perl', '5.30.0', '', ('GCCcore', '8.3.0')), +] + +separate_build_dir = True + +# rename *.F03 source file since Intel Fortran local_compiler doesn't like that extension +# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in +preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && " + +local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF" + +# perform iterative build to get both static and shared libraries +configopts = [ + local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF', + local_common_configopts + ' -DBUILD_SHARED_LIBS=ON', +] + +parallel = 1 + +runtest = 'test' + +sanity_check_paths = { + 'files': ['bin/xc-info', 'bin/xc-threshold'] + + ['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]], + 'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'], +} + +moduleclass = 'chem' diff --git a/l/libyaml/libyaml-0.2.2.eb b/l/libyaml/libyaml-0.2.2.eb new file mode 100644 index 00000000..d8799e5c --- /dev/null +++ b/l/libyaml/libyaml-0.2.2.eb @@ -0,0 +1,21 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'libyaml' +version = '0.2.2' + +homepage = 'http://pyyaml.org/wiki/LibYAML' +description = """LibYAML is a YAML 1.1 parser and emitter written in C.""" + +toolchain = SYSTEM + +sources = ['yaml-%(version)s.tar.gz'] +source_urls = ['http://pyyaml.org/download/libyaml/'] + +sanity_check_paths = { + 'files': ["include/yaml.h", "lib/libyaml.a", "lib/libyaml.%s" % SHLIB_EXT], + 'dirs': ["lib/pkgconfig"] +} + +moduleclass = 'lib' diff --git a/l/lxml/lxml-4.3.0-Py-3.7.eb b/l/lxml/lxml-4.3.0-Py-3.7.eb new file mode 100644 index 00000000..d5906ccd --- /dev/null +++ b/l/lxml/lxml-4.3.0-Py-3.7.eb @@ -0,0 +1,24 @@ +# IT4Innovations 2020 + +easyblock = "PythonPackage" + +name = 'lxml' +version = '4.3.0' + +homepage = 'http://lxml.de/' +description = """The lxml XML toolkit is a Pythonic binding for the C libraries libxml2 and libxslt.""" + +toolchain = {'name': 'Py', 'version': '3.7'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('libxml2', '2.9.9', '', True), + ('libxslt', '1.1.33', '', True), +] + +sanity_check_paths = {'files': [], 'dirs': [ + ('lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg')]} + +moduleclass = 'python' diff --git a/m/matplotlib/matplotlib-3.1.0-Py-3.7.eb b/m/matplotlib/matplotlib-3.1.0-Py-3.7.eb new file mode 100644 index 00000000..78b5f56b --- /dev/null +++ b/m/matplotlib/matplotlib-3.1.0-Py-3.7.eb @@ -0,0 +1,29 @@ +# IT4Innovations 2020 + +easyblock = "PythonPackage" +name = 'matplotlib' +version = '3.1.0' + +homepage = 'http://matplotlib.org' +description = """Matplotlib is a python 2D plotting library which produces publication quality figures in a variety of + hardcopy formats and interactive environments across platforms. matplotlib can be used in python scripts, the python + and ipython shell, web application servers, and six graphical user interface toolkits.""" + +toolchain = {'name': 'Py', 'version': '3.7'} + +source_urls = ['https://github.com/matplotlib/matplotlib/archive/'] +sources = ['v%(version)s.tar.gz'] + +dependencies = [ + ('freetype', '2.9.1', '-libpng-1.6.34', True), + ('libpng', '1.6.34', '', True), + ('python-dateutil', '2.6.1'), + ('numpy', '1.16.3'), + ('pyparsing', '2.2.0'), + ('six', '1.11.0'), +] + +sanity_check_paths = {'files': [], 'dirs': [ + 'lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg/%(name)s'], } + +moduleclass = 'python' diff --git a/m/mkl/mkl-2019.5.281.eb b/m/mkl/mkl-2019.5.281.eb new file mode 100644 index 00000000..35de74de --- /dev/null +++ b/m/mkl/mkl-2019.5.281.eb @@ -0,0 +1,33 @@ +# IT4Innovations 2019 + +name = 'mkl' +version = '2019.5.281' + +homepage = 'http://software.intel.com/en-us/intel-mkl/' +description = """Intel Math Kernel Library is a library of highly optimized, + extensively threaded math routines for science, engineering, and financial + applications that require maximum performance. Core math functions include + BLAS, LAPACK, ScaLAPACK, Sparse Solvers, Fast Fourier Transforms, Vector Math, and more.""" + +toolchain = SYSTEM + +sources = ['l_mkl_%(version)s.tgz'] + +dontcreateinstalldir = 'True' + +interfaces = False + +postinstallcmds = [ + # extract the examples + 'tar xvzf %(installdir)s/mkl/examples/examples_cluster_c.tgz -C %(installdir)s/mkl/examples/', + 'tar xvzf %(installdir)s/mkl/examples/examples_cluster_f.tgz -C %(installdir)s/mkl/examples/', + 'tar xvzf %(installdir)s/mkl/examples/examples_core_c.tgz -C %(installdir)s/mkl/examples/', + 'tar xvzf %(installdir)s/mkl/examples/examples_core_f.tgz -C %(installdir)s/mkl/examples/', + 'tar xvzf %(installdir)s/mkl/examples/examples_f95.tgz -C %(installdir)s/mkl/examples/', +] + +modextravars = { + 'MKL_EXAMPLES': '%(installdir)s/mkl/examples/', +} + +moduleclass = 'numlib' diff --git a/n/numpy/numpy-1.18.1-Py-3.6.eb b/n/numpy/numpy-1.18.1-Py-3.6.eb new file mode 100644 index 00000000..fe7566c7 --- /dev/null +++ b/n/numpy/numpy-1.18.1-Py-3.6.eb @@ -0,0 +1,31 @@ +# IT4Innovations 2020 + +easyblock = 'PythonPackage' + +name = 'numpy' +version = '1.18.1' + +homepage = 'http://www.numpy.org' +description = """NumPy is the fundamental package needed for scientific local_computing with Python.""" + +toolchain = {'name': 'Py', 'version': '3.7'} + +source_urls = ['https://github.com/numpy/numpy/releases/download/v%(version)s'] +sources = [SOURCE_TAR_GZ] + +local_patch = [ + 'numpy-1.8.1-mkl.local_patch', + 'numpy-1.11.0-sse42.local_patch' +] + +dependencies = [ + ('mkl', '2019.5.281', '', True), +] + +sanity_check_paths = {'files': [], 'dirs': [ + 'lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg/numpy'], } + +sanity_check_commands = [ + ('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')] + +moduleclass = 'python' diff --git a/o/Octave/Octave-5.1.0-intel-2017c.eb b/o/Octave/Octave-5.1.0-intel-2017c.eb index 9ac7bf0b..9bd1d99e 100644 --- a/o/Octave/Octave-5.1.0-intel-2017c.eb +++ b/o/Octave/Octave-5.1.0-intel-2017c.eb @@ -1,4 +1,4 @@ -# IT4Innovations 2019 +# IT4Innovations 2019,2020 easyblock = 'ConfigureMake' @@ -14,34 +14,34 @@ toolchain = {'name': 'intel', 'version': '2017c'} source_urls = [GNU_SOURCE] sources = [SOURCELOWER_TAR_GZ] -patches = ['%(name)s-%(version)s_intel.patch'] +#patches = ['%(name)s-%(version)s_intel.patch'] builddependencies = [ ('Bison', '3.3.2', '', True), ('flex', '2.6.4', '', True), ('Autotools', '20180311', '', True), ('libtool', '2.4.6', '', True), - ('gperf', '3.0.4'), +# ('gperf', '3.0.4'), ] dependencies = [ ('PCRE', '8.40', '', True), ('ncurses', '6.1', '', True), ('libreadline', '7.0', '', True), - ('arpack-ng', '3.5.0'), +# ('arpack-ng', '3.5.0'), ('cURL', '7.65.3', '', True), ('FLTK', '1.3.4', '', True), ('zlib', '1.2.11', '', True), - ('Qt5', '5.8.0', '', ('GCC', '6.3.0-2.27')), - ('HDF5', '1.8.18', '-serial'), - ('FFTW', '3.3.6'), +# ('Qt5', '5.8.0', '', ('GCC', '6.3.0-2.27')), + ('HDF5', '1.10.5'), + ('FFTW', '3.3.8'), ] -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 ' +#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 ' configopts += '--without-opengl --without-qhull ' # correct for both GCC and Intel local_compilers configopts += '--enable-fortran-calling-convention=gfortran' diff --git a/o/Octave/Octave-5.1.0-intel-2019a.eb b/o/Octave/Octave-5.1.0-intel-2019a.eb new file mode 100644 index 00000000..065b2a1d --- /dev/null +++ b/o/Octave/Octave-5.1.0-intel-2019a.eb @@ -0,0 +1,39 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'Octave' +version = '5.1.0' +versionsuffix = '-without-X11' + +homepage = 'http://www.gnu.org/software/octave/' +description = """GNU Octave is a high-level interpreted language, primarily intended for numerical local_computations.""" + +toolchain = {'name': 'intel', 'version': '2019a'} + +source_urls = [GNU_SOURCE] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [ + ('PCRE', '8.40', '', True), + ('ncurses', '6.1', '', True), + ('libreadline', '7.0', '', True), + ('cURL', '7.65.3', '', True), + ('zlib', '1.2.11', '', True), + ('HDF5', '1.10.5'), + ('FFTW', '3.3.8'), + ('gnuplot', '5.2.8', '', True), +] + +configopts = '--disable-docs --without-opengl --without-qhull ' +configopts += '--with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK" ' +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/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb b/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb index 4ae8a75b..06996db8 100644 --- a/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb +++ b/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb @@ -32,7 +32,7 @@ dependencies = [ ] builddependencies = [ - ('CMake', '3.14.1', '' ,True), + ('CMake', '3.16.2', '' ,True), # Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation # ('Perl', '5.28.0'), ] diff --git a/p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb b/p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb new file mode 100644 index 00000000..fb0d1efe --- /dev/null +++ b/p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb @@ -0,0 +1,51 @@ +# IT4Innovations 2020 + +easyblock = 'EB_PSI' + +name = 'PSI4' +version = '1.2.1' +versionsuffix = '-Py-2.7' + +homepage = 'http://www.psicode.org/' +description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for + efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform + local_computations with more than 2500 basis functions running serially or in parallel.""" + +toolchain = {'name': 'intel', 'version': '2019a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/psi4/psi4/archive'] +sources = ['v%(version)s.tar.gz'] +patches = ['PSI4-1.2.1_fix_cmake_release.patch'] + +dependencies = [ + ('Py', '2.7', '', True), + ('numpy', '1.16.3', '-Py-2.7', True), + ('CheMPS2', '1.8.9'), + ('pytest', '4.4.0', '-Py-2.7', True), + ('networkx', '2.2', '-Py-2.7', True), + ('deepdiff', '3.3.0', '-Py-2.7', True), +] + +builddependencies = [ + ('CMake', '3.16.2', '' ,True), + # Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation + # ('Perl', '5.28.0'), +] + +configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF ' +# Install python mudule to the standard location instead of lib +configopts += '-DPYMOD_INSTALL_LIBDIR=/python2.7/site-packages ' +# Add bundled (downloaded) packages +# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore +configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON ' + +# runtest uses ctest, and some of the thests have to be manually local_compared +# to the reference output (those tests are marked failed) +# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework) +# runtest = '-L smoke' +runtest = False + +modextrapaths = {'PYTHONPATH': 'lib/python%(local_pyshortver)s/site-packages'} + +moduleclass = 'chem' diff --git a/p/PyYAML/PyYAML-5.1.2-Py-3.6.eb b/p/PyYAML/PyYAML-5.1.2-Py-3.6.eb new file mode 100644 index 00000000..a5d4126b --- /dev/null +++ b/p/PyYAML/PyYAML-5.1.2-Py-3.6.eb @@ -0,0 +1,30 @@ +# IT4Innovations 2019 + +easyblock = 'PythonPackage' + +name = 'PyYAML' +version = '5.1.2' + +homepage = "https://github.com/yaml/pyyaml" +description = """PyYAML is a YAML parser and emitter for the Python programming language.""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('libyaml', '0.2.2', '', True), +] + +use_pip = True +download_dep_fail = True + +options = {'modulename': 'yaml'} + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.6/site-packages'], +} + +moduleclass = 'lib' diff --git a/p/phono3py/phono3py-1.18.2-Py-3.6.eb b/p/phono3py/phono3py-1.18.2-Py-3.6.eb new file mode 100644 index 00000000..5048c1b5 --- /dev/null +++ b/p/phono3py/phono3py-1.18.2-Py-3.6.eb @@ -0,0 +1,25 @@ +# IT4Innovations 2020 + +easyblock = "Conda" + +name = 'phono3py' +version = '1.18.2' + +homepage = 'http://phonopy.sourceforge.net/phono3py/index.html' +description = """This software calculates phonon-phonon interaction related properties""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +requirements = "%(name)s=%(version)s" +channels = ['atztogo '] + +builddependencies = [ + ('Anaconda3', '2019.10', '', True), +] + +dependencies = [ + ('phonopy', '2.4.2'), + ('intel', '2019a', '', True), +] + +moduleclass = 'phys' diff --git a/p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb b/p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb new file mode 100644 index 00000000..8584ee22 --- /dev/null +++ b/p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2020 + +easyblock = 'PythonPackage' + +name = 'phonopy' +version = '2.4.2' + +homepage = 'http://atztogo.github.io/phonopy/' +description = """Phonopy is an open source package of phonon calculations based on the supercell approach.""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('intel', '2019a', '', True), + ('matplotlib', '3.1.0', '-Py-3.6', True), + ('wheel', '0.33.4', '-Py-3.6', True), +# ('lxml', '4.3.3', '-Py-3.7', True), + ('PyYAML', '5.1.2', '-Py-3.6', True), +# ('h5py', '2.9.0', '-Py-3.7', True), +] + +# required because we're building a Python package using Intel compilers on top of Python built with GCC +check_ldshared = True + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/phonopy'], + 'dirs': ['lib/python3.6/site-packages'], +} + +moduleclass = 'lib'