mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
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
This commit is contained in:
Lukáš Krupčík
parent
c8e5ab2597
commit
752e3c015a
19
a/Anaconda3/Anaconda3-2019.10.eb
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19
a/Anaconda3/Anaconda3-2019.10.eb
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@ -0,0 +1,19 @@
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# IT4Innovations 2020
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easyblock = 'EB_Anaconda'
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name = 'Anaconda3'
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version = '2019.10'
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homepage = 'https://www.continuum.io/anaconda-overview'
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description = """Built to local_complement the rich, open source Python community,
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the Anaconda platform provides an enterprise-ready data analytics platform
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that empowers local_companies to adopt a modern open data science analytics architecture.
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"""
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toolchain = SYSTEM
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source_urls = ['https://repo.continuum.io/archive/']
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sources = ['%(name)s-%(version)s-Linux-x86_64.sh']
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moduleclass = 'lang'
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30
c/CMake/CMake-3.16.2.eb
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30
c/CMake/CMake-3.16.2.eb
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@ -0,0 +1,30 @@
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# IT4Innovations 2020
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easyblock = 'ConfigureMake'
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name = 'CMake'
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version = '3.16.2'
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homepage = 'http://www.cmake.org'
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description = """CMake, the cross-platform, open-source build system.
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CMake is a family of tools designed to build, test and package software."""
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toolchain = SYSTEM
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source_urls = ['http://www.cmake.org/files/v%(version_major_minor)s']
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sources = [SOURCELOWER_TAR_GZ]
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configopts = '-- -DCMAKE_USE_OPENSSL=1'
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dependencies = [
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('ncurses', '6.1'),
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]
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osdependencies = [('openssl-devel', 'libssl-dev', 'libopenssl-devel')]
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sanity_check_paths = {
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'files': ["bin/%s" % x for x in ['cmake', 'cpack', 'ctest']],
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'dirs': [],
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}
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moduleclass = 'devel'
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@ -14,6 +14,10 @@ source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version_maj
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sources = ['%(namelower)s_%(version)s_418.87.00_linux.run']
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checksums = ['e7c22dc21278eb1b82f34a60ad7640b41ad3943d929bebda3008b72536855d31']
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dependencies = [
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('Java', '1.8.0_221'),
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]
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postinstallcmds = ['rm -f /tmp/cuda-installer.log']
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modluafooter = 'add_property("arch","gpu")'
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@ -13,6 +13,10 @@ toolchain = SYSTEM
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source_urls = ['https://developer.download.nvidia.com/compute/cuda/%(version_major_minor)s/Prod/local_installers/']
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sources = ['%(namelower)s_%(version)s_440.33.01_linux.run']
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dependencies = [
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('Java', '1.8.0_221'),
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]
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postinstallcmds = ['rm -f /tmp/cuda-installer.log']
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modluafooter = 'add_property("arch","gpu")'
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@ -15,7 +15,7 @@ source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
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sources = ['v%(version)s.tar.gz']
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builddependencies = [
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('CMake', '3.14.1', '', True)
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('CMake', '3.16.2', '', True)
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]
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dependencies = [
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35
c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb
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35
c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb
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# IT4Innovations 2020
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easyblock = 'CMakeMake'
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name = 'CheMPS2'
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version = '1.8.9'
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homepage = 'https://github.com/SebWouters/CheMPS2'
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description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
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density matrix renormalization group (DMRG) for ab initio quantum chemistry."""
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toolchain = {'name': 'intel', 'version': '2019a'}
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source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
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sources = ['v%(version)s.tar.gz']
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builddependencies = [
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('CMake', '3.16.2', '', True)
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]
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dependencies = [
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('HDF5', '1.10.5')
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]
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pretestopts = 'export OMP_NUM_THREADS=1 && '
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#runtest = 'test'
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separate_build_dir = True
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sanity_check_paths = {
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'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
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'dirs': ['include/chemps2']
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}
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moduleclass = 'chem'
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27
e/ELPA/ELPA-2019.11.001-intel-2019a.eb
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27
e/ELPA/ELPA-2019.11.001-intel-2019a.eb
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# IT4Innovations 2020
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name = 'ELPA'
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version = '2019.11.001'
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homepage = 'http://elpa.rzg.mpg.de'
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description = """Eigenvalue SoLvers for Petaflop-Applications ."""
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toolchain = {'name': 'intel', 'version': '2019a'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/']
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sources = [SOURCELOWER_TAR_GZ]
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preconfigopts = "export FC='mpiifort' && "
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preconfigopts += "export CC='mpicc' && "
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preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && '
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preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && '
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preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && '
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preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && '
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configopts = '--enable-option-checking=fatal'
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builddependencies = [
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('Autotools', '20180311', '', True),
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]
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moduleclass = 'math'
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34
f/FFTW/FFTW-3.3.8-intel-2019a.eb
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34
f/FFTW/FFTW-3.3.8-intel-2019a.eb
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# IT4Innovations 2020
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name = 'FFTW'
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version = '3.3.8'
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homepage = 'http://www.fftw.org'
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description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT)
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in one or more dimensions, of arbitrary input size, and of both real and local_complex data."""
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toolchain = {'name': 'intel', 'version': '2019a'}
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toolchainopts = {'pic': True}
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source_urls = [homepage]
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sources = [SOURCELOWER_TAR_GZ]
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# no quad precision, requires GCC v4.6 or higher
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# see also
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# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
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with_quad_prec = False
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# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions
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use_fma4 = False
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preconfigopts = "export FC='mpiifort' && "
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preconfigopts += "export CC='mpicc' && "
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preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && '
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preconfigopts += "export F77='mpiifort' && "
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preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && '
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preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && '
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preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && '
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runtest = 'check'
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moduleclass = 'numlib'
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26
f/FFTW/FFTW-3.3.8.eb
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26
f/FFTW/FFTW-3.3.8.eb
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# IT4Innovations 2020
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name = 'FFTW'
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version = '3.3.8'
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homepage = 'http://www.fftw.org'
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description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT)
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in one or more dimensions, of arbitrary input size, and of both real and local_complex data."""
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toolchain = SYSTEM
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toolchainopts = {'pic': True}
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source_urls = [homepage]
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sources = [SOURCELOWER_TAR_GZ]
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# no quad precision, requires GCC v4.6 or higher
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# see also
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# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
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with_quad_prec = False
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# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions
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use_fma4 = False
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runtest = 'check'
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moduleclass = 'numlib'
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34
g/gnuplot/gnuplot-5.2.8.eb
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34
g/gnuplot/gnuplot-5.2.8.eb
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# IT4Innovations 2020
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easyblock = 'ConfigureMake'
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name = 'gnuplot'
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version = '5.2.8'
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homepage = 'http://gnuplot.sourceforge.net/'
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description = """Portable interactive, function plotting utility"""
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toolchain = SYSTEM
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sources = [SOURCE_TAR_GZ]
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source_urls = [('http://sourceforge.net/projects/gnuplot/files', 'download')]
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#dependencies = [
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# ('cairo', '1.14.12'),
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# ('libjpeg-turbo', '1.5.3'),
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# ('libpng', '1.6.34'),
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# ('libgd', '2.2.5'),
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# ('Pango', '1.42.1'),
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# ('libcerf', '1.5'),
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# ('Qt', '4.8.7'),
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# ('LibTIFF', '4.0.7'),
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#]
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#configopts = '--with-qt=qt4 '
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sanity_check_paths = {
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'files': ['bin/gnuplot'],
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'dirs': []
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}
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moduleclass = 'vis'
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25
h/h5py/h5py-2.9.0-Py-3.7.eb
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25
h/h5py/h5py-2.9.0-Py-3.7.eb
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# IT4Innovations 2019
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easyblock = 'PythonPackage'
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name = 'h5py'
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version = '2.9.0'
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homepage = 'https://github.com/jupyter/testpath'
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description = """Test utilities for code working with files and commands"""
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toolchain = {'name': 'Py', 'version': '3.7'}
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source_urls = [PYPI_SOURCE]
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sources = [SOURCE_TAR_GZ]
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dependencies = [
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('HDF5', '1.10.5', ('intel', '2019a')),
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('numpy', '1.16.3'),
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('mpi4py', '3.0.1'), # required for MPI support
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('six', '1.11.0'),
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]
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sanity_check_paths = {'files': [], 'dirs': [
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'lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg'], }
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moduleclass = 'python'
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16
j/Java/Java-1.8.0_221.eb
Normal file
16
j/Java/Java-1.8.0_221.eb
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@ -0,0 +1,16 @@
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name = 'Java'
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version = "1.8.0_221"
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homepage = 'http://java.com/'
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description = """Java Platform, Standard Edition (Java SE) lets you develop and deploy
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||||
Java applications on desktops and servers."""
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||||
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toolchain = SYSTEM
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# download the tar.gz directly from
|
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# http://www.oracle.com/technetwork/java/javase/downloads/index.html
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||||
(vp, vs) = version.split('_')
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altver = '%su%s' % (vp.split('.')[1], vs)
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sources = ['jdk-%s-linux-x64.tar.gz' % altver]
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moduleclass = 'lang'
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24
l/libgcrypt/libgcrypt-1.8.4.eb
Normal file
24
l/libgcrypt/libgcrypt-1.8.4.eb
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@ -0,0 +1,24 @@
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||||
# IT4Innovations 2019
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||||
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||||
easyblock = 'ConfigureMake'
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||||
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||||
name = 'libgcrypt'
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||||
version = '1.8.4'
|
||||
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||||
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."""
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||||
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||||
toolchain = SYSTEM
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||||
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||||
source_urls = ['https://gnupg.org/ftp/gcrypt/%(name)s/']
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||||
sources = [SOURCE_TAR_BZ2]
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||||
checksums = ['f638143a0672628fde0cad745e9b14deb85dffb175709cacc1f4fe24b93f2227']
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||||
|
||||
dependencies = [('libgpg-error', '1.36')]
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||||
|
||||
sanity_check_paths = {
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||||
'files': ['bin/libgcrypt-config', 'include/gcrypt.h', 'lib/libgcrypt.%s' % SHLIB_EXT],
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||||
'dirs': ['share']
|
||||
}
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||||
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||||
moduleclass = 'system'
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||||
22
l/libgpg-error/libgpg-error-1.36.eb
Normal file
22
l/libgpg-error/libgpg-error-1.36.eb
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||||
# IT4Innovations 2019
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||||
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||||
easyblock = 'ConfigureMake'
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||||
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||||
name = 'libgpg-error'
|
||||
version = '1.36'
|
||||
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||||
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."""
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||||
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||||
toolchain = SYSTEM
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||||
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||||
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'
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||||
47
l/libxc/libxc-4.3.4-intel-2019a.eb
Normal file
47
l/libxc/libxc-4.3.4-intel-2019a.eb
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||||
# IT4Innovations 2020
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||||
|
||||
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'
|
||||
21
l/libyaml/libyaml-0.2.2.eb
Normal file
21
l/libyaml/libyaml-0.2.2.eb
Normal file
@ -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'
|
||||
24
l/lxml/lxml-4.3.0-Py-3.7.eb
Normal file
24
l/lxml/lxml-4.3.0-Py-3.7.eb
Normal file
@ -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'
|
||||
29
m/matplotlib/matplotlib-3.1.0-Py-3.7.eb
Normal file
29
m/matplotlib/matplotlib-3.1.0-Py-3.7.eb
Normal file
@ -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'
|
||||
33
m/mkl/mkl-2019.5.281.eb
Normal file
33
m/mkl/mkl-2019.5.281.eb
Normal file
@ -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'
|
||||
31
n/numpy/numpy-1.18.1-Py-3.6.eb
Normal file
31
n/numpy/numpy-1.18.1-Py-3.6.eb
Normal file
@ -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'
|
||||
@ -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'
|
||||
|
||||
39
o/Octave/Octave-5.1.0-intel-2019a.eb
Normal file
39
o/Octave/Octave-5.1.0-intel-2019a.eb
Normal file
@ -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'
|
||||
@ -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'),
|
||||
]
|
||||
|
||||
51
p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb
Normal file
51
p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb
Normal file
@ -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'
|
||||
30
p/PyYAML/PyYAML-5.1.2-Py-3.6.eb
Normal file
30
p/PyYAML/PyYAML-5.1.2-Py-3.6.eb
Normal file
@ -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'
|
||||
25
p/phono3py/phono3py-1.18.2-Py-3.6.eb
Normal file
25
p/phono3py/phono3py-1.18.2-Py-3.6.eb
Normal file
@ -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'
|
||||
36
p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb
Normal file
36
p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb
Normal file
@ -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'
|
||||
Loading…
x
Reference in New Issue
Block a user