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new file: b/Boost/Boost-1.63.0-foss-2017a-Python-2.7.13.eb
new file: f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb new file: l/Lmod/Lmod-7.4.4.eb new file: l/Lua/Lua-5.3.4.eb new file: n/numpy/numpy-1.12.1-Python-2.7.13.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2017a.eb deleted: f/FFTW/FFTW-3.3.6-gompi-2017a.eb
This commit is contained in:
Easy Build
parent
63a9d52400
commit
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28
b/Boost/Boost-1.63.0-foss-2017a-Python-2.7.13.eb
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28
b/Boost/Boost-1.63.0-foss-2017a-Python-2.7.13.eb
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name = 'Boost'
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version = '1.63.0'
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homepage = 'http://www.boost.org/'
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description = """Boost provides free peer-reviewed portable C++ source libraries."""
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toolchain = {'name': 'foss', 'version': '2017a'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = [SOURCEFORGE_SOURCE]
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sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
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pythonversion = '2.7.13'
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versionsuffix = '-Python-%s' % pythonversion
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dependencies = [
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('bzip2', '1.0.6', '', True),
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('zlib', '1.2.11', '', True),
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('Python', pythonversion, '', True)
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]
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configopts = '--with-python=$EBROOTPYTHON/bin/python'
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buildopts = '-fPIC &&'
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# also build boost_mpi
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boost_mpi = True
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moduleclass = 'devel'
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35
f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb
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f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb
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easyblock = 'ConfigureMake'
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name = 'FFTW'
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version = '3.3.6'
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homepage = 'http://www.fftw.org'
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description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
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in one or more dimensions, of arbitrary input size, and of both real and complex data."""
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toolchain = {'name': 'gompi', 'version': '2017a'}
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toolchainopts = {'optarch': True, 'pic': True}
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source_urls = [homepage]
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sources = ['fftw-%(version)s-pl1.tar.gz']
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checksums = ['682a0e78d6966ca37c7446d4ab4cc2a1']
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common_configopts = "--enable-threads --enable-openmp --with-pic"
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configopts = [
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common_configopts + " --enable-single --enable-sse2 --enable-mpi",
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common_configopts + " --enable-long-double --enable-mpi",
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common_configopts + " --enable-quad-precision",
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common_configopts + " --enable-sse2 --enable-mpi", # default as last
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]
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sanity_check_paths = {
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'files': ['bin/fftw%s' % x for x in ['-wisdom', '-wisdom-to-conf', 'f-wisdom', 'l-wisdom', 'q-wisdom']] +
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['include/fftw3%s' % x for x in ['-mpi.f03', '-mpi.h', '.f', '.f03',
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'.h', 'l-mpi.f03', 'l.f03', 'q.f03']] +
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['lib/libfftw3%s%s.a' % (x, y) for x in ['', 'f', 'l'] for y in ['', '_mpi', '_omp', '_threads']] +
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['lib/libfftw3q.a', 'lib/libfftw3q_omp.a'],
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'dirs': ['lib/pkgconfig'],
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}
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moduleclass = 'numlib'
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@ -1,19 +0,0 @@
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easyblock = 'ConfigureMake'
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name = 'FFTW'
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version = '3.3.6'
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homepage = 'http://www.fftw.org'
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description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
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in one or more dimensions, of arbitrary input size, and of both real and complex data."""
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toolchain = {'name': 'gompi', 'version': '2017a'}
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toolchainopts = {'pic': True}
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source_urls = [homepage]
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sources = ['fftw-%(version)s-pl1.tar.gz']
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checksums = ['682a0e78d6966ca37c7446d4ab4cc2a1']
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runtest = 'check'
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moduleclass = 'numlib'
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28
l/Lmod/Lmod-7.4.4.eb
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l/Lmod/Lmod-7.4.4.eb
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easyblock = 'ConfigureMake'
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name = "Lmod"
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version = "7.4.4"
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homepage = "http://sourceforge.net/projects/lmod/"
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description = """Lmod is a Lua based module system. Modules allow for dynamic modification
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of a user's environment under Unix systems. See www.tacc.utexas.edu/tacc-projects/lmod
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for a complete description. Lmod is a new implementation that easily handles the MODULEPATH
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Hierarchical problem. It is drop-in replacement for TCL/C modules and reads TCL modulefiles directly."""
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toolchain = {'name': 'dummy', 'version': ''}
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sources = ['%(version)s.tar.gz']
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source_urls = [
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'https://github.com/TACC/Lmod/archive',
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'http://sourceforge.net/projects/lmod/files/',
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'http://sourceforge.net/projects/lmod/files/Testing'
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]
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dependencies = [("Lua", "5.1.4-8")]
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sanity_check_paths = {
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'files': ["lmod/%(version)s/libexec/lmod", "lmod/%(version)s/init/profile"],
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'dirs': []
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}
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moduleclass = "tools"
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32
l/Lua/Lua-5.3.4.eb
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l/Lua/Lua-5.3.4.eb
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easyblock = 'ConfigureMake'
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name = "Lua"
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version = "5.3.4"
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homepage = "http://www.lua.org/"
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description = """Lua is a powerful, fast, lightweight, embeddable scripting language.
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Lua combines simple procedural syntax with powerful data description constructs based
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on associative arrays and extensible semantics. Lua is dynamically typed,
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runs by interpreting bytecode for a register-based virtual machine,
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and has automatic memory management with incremental garbage collection,
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making it ideal for configuration, scripting, and rapid prototyping."""
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toolchain = {'name': 'dummy', 'version': ''}
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sources = ['lua-%s.tar.gz' % version.replace('-', '.')]
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source_urls = ['https://www.lua.org/ftp/']
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builddependencies = [
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('ncurses', '6.0'),
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('libreadline', '6.3')
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]
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# Use static linking for ncurses so it's not a runtime dep
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#configopts = "--with-static=yes"
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sanity_check_paths = {
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'files': ["bin/lua"],
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'dirs': []
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}
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moduleclass = "lang"
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28
n/numpy/numpy-1.12.1-Python-2.7.13.eb
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n/numpy/numpy-1.12.1-Python-2.7.13.eb
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#adapted by PERMON team
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name = 'numpy'
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version = '1.12.1'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'http://www.numpy.org'
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description = """NumPy is the fundamental package for scientific computing with Python. It contains among other things:
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a powerful N-dimensional array object, sophisticated (broadcasting) functions, tools for integrating C/C++ and Fortran
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code, useful linear algebra, Fourier transform, and random number capabilities. Besides its obvious scientific uses,
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NumPy can also be used as an efficient multi-dimensional container of generic data. Arbitrary data-types can be
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defined. This allows NumPy to seamlessly and speedily integrate with a wide variety of databases."""
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toolchain = {'name': 'dummy', 'version': ''}
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source_urls = [PYPI_SOURCE]
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sources = [SOURCE_ZIP]
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#patches = ['numpy-1.12.0-mkl.patch']
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dependencies = [
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('Python', '2.7.13'),
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]
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# check that numpy is present in python and in proper version
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sanity_check_commands = [('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')]
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moduleclass = 'math'
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name = 'QuantumESPRESSO'
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version = '5.4.0'
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versionsuffix = '-test'
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homepage = 'http://www.pwscf.org/'
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description = """Quantum ESPRESSO is an integrated suite of computer codes
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@ -41,11 +42,17 @@ patches = [
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'QuantumESPRESSO-%(version)s_yambo-fixes.patch',
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]
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dependency = [
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('Boost', '1.58.0', '-Python-2.7.9'),
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]
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# gipaw excluded due to: configure: error: Cannot compile against this version of Quantum-Espresso
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# add plumed and uncomment the lines in sources and checksums if the package is downloaded manually
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buildopts = 'all w90 want yambo xspectra' # plumed
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buildopts = 'all' # plumed
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# parallel build tends to fail
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parallel = 1
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modluafooter = 'add_property("state","experimental")'
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moduleclass = 'chem'
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66
q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2017a.eb
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q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2017a.eb
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name = 'QuantumESPRESSO'
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version = '5.4.0'
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homepage = 'http://www.pwscf.org/'
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description = """Quantum ESPRESSO is an integrated suite of computer codes
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for electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials
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(both norm-conserving and ultrasoft)."""
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toolchain = {'name': 'foss', 'version': '2017a'}
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toolchainopts = {'usempi': True}
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# major part of this list was determined from espresso/install/plugins_list
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sources = [
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'espresso-%(version)s.tar.gz',
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'wannier90-1.2.tar.gz',
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'atomic-%(version)s.tar.gz',
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'neb-%(version)s.tar.gz',
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'PHonon-%(version)s.tar.gz',
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# must be downloaded manually from
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# http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F%2Acheckout%2A%2Ftags%2FQE-5.2.1%2Fespresso%2Farchive%2Fplumed-1.3-qe.tar.gz&revision=11758
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# gets updated without changes to filename, cfr. http://qe-forge.org/pipermail/q-e-commits/2015-June/007359.html
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# 'plumed-1.3-qe-r11758.tar.gz',
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'pwcond-%(version)s.tar.gz',
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'tddfpt-%(version)s.tar.gz',
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'want-2.5.1-base.tar.gz',
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'yambo-3.4.2.tgz',
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'xspectra-%(version)s.tar.gz',
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]
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#missing_sources = [
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# 'sax-2.0.3.tar.gz', # nowhere to be found
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#]
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#source_urls = [
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# 'http://files.qe-forge.org/index.php?file=', # all sources, except espresso*.tar.gz
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# 'http://qe-forge.org/gf/download/frsrelease/211/968/', # espresso-5.4.0.tar.gz
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# 'http://qe-forge.org/gf/download/frsrelease/153/618/', # want-2.5.1-base.tar.gz
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# 'http://qe-forge.org/gf/download/frsrelease/208/932/', # yambo-3.4.2.tgz
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#]
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patches = [
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'QuantumESPRESSO-%(version)s_yambo-fixes.patch',
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]
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# source checksums
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#checksums = [
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# '8bb78181b39bd084ae5cb7a512c1cfe7', # espresso-5.4.0.tar.gz
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# 'a1e9611b9a82941c23426028d112186e', # wannier90-1.2.tar.gz
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# '24dc0d8bf5cf4eb4dc38e1c18a80b3ee', # atomic-5.4.0.tar.gz
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# '254f929259fb06036b78c493cf18e5d6', # neb-5.4.0.tar.gz
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# 'f641fe9dcf0ec8f1e47d74e3c7c39705', # PHonon-5.4.0.tar.gz
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# 'f094031c6d13a0e00022daf4d7c847c7', # plumed-1.3-qe-r11758.tar.gz
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# '31c1cd8cd76752833a9205d456093d0a', # pwcond-5.4.0.tar.gz
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# '2101533a627644ef467b60d400977eab', # tddfpt-5.4.0.tar.gz
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# 'ac365daebbe380bf4019235eacf71079', # want-2.5.1-base.tar.gz
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# 'f0820a0f42dfc81ce3811af647bed777', # yambo-3.4.2.tgz
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# '95080929c87389cd15cf765048cfc9d2', # xspectra-5.4.0.tar.gz
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#]
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# gipaw excluded due to: configure: error: Cannot compile against this version of Quantum-Espresso
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# add plumed and uncomment the lines in sources and checksums if the package is downloaded manually
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buildopts = 'all w90 want yambo xspectra' # plumed
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# parallel build tends to fail
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parallel = 1
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moduleclass = 'chem'
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