Commit 91f4b89c authored by Easy Build's avatar Easy Build

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
parent 63a9d524
name = 'Boost'
version = '1.63.0'
homepage = 'http://www.boost.org/'
description = """Boost provides free peer-reviewed portable C++ source libraries."""
toolchain = {'name': 'foss', 'version': '2017a'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
pythonversion = '2.7.13'
versionsuffix = '-Python-%s' % pythonversion
dependencies = [
('bzip2', '1.0.6', '', True),
('zlib', '1.2.11', '', True),
('Python', pythonversion, '', True)
]
configopts = '--with-python=$EBROOTPYTHON/bin/python'
buildopts = '-fPIC &&'
# also build boost_mpi
boost_mpi = True
moduleclass = 'devel'
......@@ -8,12 +8,28 @@ description = """FFTW is a C subroutine library for computing the discrete Fouri
in one or more dimensions, of arbitrary input size, and of both real and complex data."""
toolchain = {'name': 'gompi', 'version': '2017a'}
toolchainopts = {'pic': True}
toolchainopts = {'optarch': True, 'pic': True}
source_urls = [homepage]
sources = ['fftw-%(version)s-pl1.tar.gz']
checksums = ['682a0e78d6966ca37c7446d4ab4cc2a1']
runtest = 'check'
common_configopts = "--enable-threads --enable-openmp --with-pic"
configopts = [
common_configopts + " --enable-single --enable-sse2 --enable-mpi",
common_configopts + " --enable-long-double --enable-mpi",
common_configopts + " --enable-quad-precision",
common_configopts + " --enable-sse2 --enable-mpi", # default as last
]
sanity_check_paths = {
'files': ['bin/fftw%s' % x for x in ['-wisdom', '-wisdom-to-conf', 'f-wisdom', 'l-wisdom', 'q-wisdom']] +
['include/fftw3%s' % x for x in ['-mpi.f03', '-mpi.h', '.f', '.f03',
'.h', 'l-mpi.f03', 'l.f03', 'q.f03']] +
['lib/libfftw3%s%s.a' % (x, y) for x in ['', 'f', 'l'] for y in ['', '_mpi', '_omp', '_threads']] +
['lib/libfftw3q.a', 'lib/libfftw3q_omp.a'],
'dirs': ['lib/pkgconfig'],
}
moduleclass = 'numlib'
easyblock = 'ConfigureMake'
name = "Lmod"
version = "7.4.4"
homepage = "http://sourceforge.net/projects/lmod/"
description = """Lmod is a Lua based module system. Modules allow for dynamic modification
of a user's environment under Unix systems. See www.tacc.utexas.edu/tacc-projects/lmod
for a complete description. Lmod is a new implementation that easily handles the MODULEPATH
Hierarchical problem. It is drop-in replacement for TCL/C modules and reads TCL modulefiles directly."""
toolchain = {'name': 'dummy', 'version': ''}
sources = ['%(version)s.tar.gz']
source_urls = [
'https://github.com/TACC/Lmod/archive',
'http://sourceforge.net/projects/lmod/files/',
'http://sourceforge.net/projects/lmod/files/Testing'
]
dependencies = [("Lua", "5.1.4-8")]
sanity_check_paths = {
'files': ["lmod/%(version)s/libexec/lmod", "lmod/%(version)s/init/profile"],
'dirs': []
}
moduleclass = "tools"
easyblock = 'ConfigureMake'
name = "Lua"
version = "5.3.4"
homepage = "http://www.lua.org/"
description = """Lua is a powerful, fast, lightweight, embeddable scripting language.
Lua combines simple procedural syntax with powerful data description constructs based
on associative arrays and extensible semantics. Lua is dynamically typed,
runs by interpreting bytecode for a register-based virtual machine,
and has automatic memory management with incremental garbage collection,
making it ideal for configuration, scripting, and rapid prototyping."""
toolchain = {'name': 'dummy', 'version': ''}
sources = ['lua-%s.tar.gz' % version.replace('-', '.')]
source_urls = ['https://www.lua.org/ftp/']
builddependencies = [
('ncurses', '6.0'),
('libreadline', '6.3')
]
# Use static linking for ncurses so it's not a runtime dep
#configopts = "--with-static=yes"
sanity_check_paths = {
'files': ["bin/lua"],
'dirs': []
}
moduleclass = "lang"
#adapted by PERMON team
name = 'numpy'
version = '1.12.1'
versionsuffix = '-Python-%(pyver)s'
homepage = 'http://www.numpy.org'
description = """NumPy is the fundamental package for scientific computing with Python. It contains among other things:
a powerful N-dimensional array object, sophisticated (broadcasting) functions, tools for integrating C/C++ and Fortran
code, useful linear algebra, Fourier transform, and random number capabilities. Besides its obvious scientific uses,
NumPy can also be used as an efficient multi-dimensional container of generic data. Arbitrary data-types can be
defined. This allows NumPy to seamlessly and speedily integrate with a wide variety of databases."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = [PYPI_SOURCE]
sources = [SOURCE_ZIP]
#patches = ['numpy-1.12.0-mkl.patch']
dependencies = [
('Python', '2.7.13'),
]
# check that numpy is present in python and in proper version
sanity_check_commands = [('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')]
moduleclass = 'math'
name = 'QuantumESPRESSO'
version = '5.4.0'
versionsuffix = '-test'
homepage = 'http://www.pwscf.org/'
description = """Quantum ESPRESSO is an integrated suite of computer codes
......@@ -41,11 +42,17 @@ patches = [
'QuantumESPRESSO-%(version)s_yambo-fixes.patch',
]
dependency = [
('Boost', '1.58.0', '-Python-2.7.9'),
]
# gipaw excluded due to: configure: error: Cannot compile against this version of Quantum-Espresso
# add plumed and uncomment the lines in sources and checksums if the package is downloaded manually
buildopts = 'all w90 want yambo xspectra' # plumed
buildopts = 'all' # plumed
# parallel build tends to fail
parallel = 1
modluafooter = 'add_property("state","experimental")'
moduleclass = 'chem'
name = 'QuantumESPRESSO'
version = '5.4.0'
homepage = 'http://www.pwscf.org/'
description = """Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft)."""
toolchain = {'name': 'foss', 'version': '2017a'}
toolchainopts = {'usempi': True}
# major part of this list was determined from espresso/install/plugins_list
sources = [
'espresso-%(version)s.tar.gz',
'wannier90-1.2.tar.gz',
'atomic-%(version)s.tar.gz',
'neb-%(version)s.tar.gz',
'PHonon-%(version)s.tar.gz',
# must be downloaded manually from
# 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
# gets updated without changes to filename, cfr. http://qe-forge.org/pipermail/q-e-commits/2015-June/007359.html
# 'plumed-1.3-qe-r11758.tar.gz',
'pwcond-%(version)s.tar.gz',
'tddfpt-%(version)s.tar.gz',
'want-2.5.1-base.tar.gz',
'yambo-3.4.2.tgz',
'xspectra-%(version)s.tar.gz',
]
#missing_sources = [
# 'sax-2.0.3.tar.gz', # nowhere to be found
#]
#source_urls = [
# 'http://files.qe-forge.org/index.php?file=', # all sources, except espresso*.tar.gz
# 'http://qe-forge.org/gf/download/frsrelease/211/968/', # espresso-5.4.0.tar.gz
# 'http://qe-forge.org/gf/download/frsrelease/153/618/', # want-2.5.1-base.tar.gz
# 'http://qe-forge.org/gf/download/frsrelease/208/932/', # yambo-3.4.2.tgz
#]
patches = [
'QuantumESPRESSO-%(version)s_yambo-fixes.patch',
]
# source checksums
#checksums = [
# '8bb78181b39bd084ae5cb7a512c1cfe7', # espresso-5.4.0.tar.gz
# 'a1e9611b9a82941c23426028d112186e', # wannier90-1.2.tar.gz
# '24dc0d8bf5cf4eb4dc38e1c18a80b3ee', # atomic-5.4.0.tar.gz
# '254f929259fb06036b78c493cf18e5d6', # neb-5.4.0.tar.gz
# 'f641fe9dcf0ec8f1e47d74e3c7c39705', # PHonon-5.4.0.tar.gz
# 'f094031c6d13a0e00022daf4d7c847c7', # plumed-1.3-qe-r11758.tar.gz
# '31c1cd8cd76752833a9205d456093d0a', # pwcond-5.4.0.tar.gz
# '2101533a627644ef467b60d400977eab', # tddfpt-5.4.0.tar.gz
# 'ac365daebbe380bf4019235eacf71079', # want-2.5.1-base.tar.gz
# 'f0820a0f42dfc81ce3811af647bed777', # yambo-3.4.2.tgz
# '95080929c87389cd15cf765048cfc9d2', # xspectra-5.4.0.tar.gz
#]
# gipaw excluded due to: configure: error: Cannot compile against this version of Quantum-Espresso
# add plumed and uncomment the lines in sources and checksums if the package is downloaded manually
buildopts = 'all w90 want yambo xspectra' # plumed
# parallel build tends to fail
parallel = 1
moduleclass = 'chem'
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