From 91f4b89c45b93d3d9ff3730e7842221424bb3192 Mon Sep 17 00:00:00 2001 From: Easy Build Date: Tue, 25 Apr 2017 13:42:07 +0200 Subject: [PATCH] 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 --- .../Boost-1.63.0-foss-2017a-Python-2.7.13.eb | 28 ++++++++ f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb | 35 ++++++++++ f/FFTW/FFTW-3.3.6-gompi-2017a.eb | 19 ------ l/Lmod/Lmod-7.4.4.eb | 28 ++++++++ l/Lua/Lua-5.3.4.eb | 32 +++++++++ n/numpy/numpy-1.12.1-Python-2.7.13.eb | 28 ++++++++ .../QuantumESPRESSO-5.4.0-foss-2015g.eb | 9 ++- .../QuantumESPRESSO-5.4.0-foss-2017a.eb | 66 +++++++++++++++++++ 8 files changed, 225 insertions(+), 20 deletions(-) create mode 100644 b/Boost/Boost-1.63.0-foss-2017a-Python-2.7.13.eb create mode 100644 f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb delete mode 100644 f/FFTW/FFTW-3.3.6-gompi-2017a.eb create mode 100644 l/Lmod/Lmod-7.4.4.eb create mode 100644 l/Lua/Lua-5.3.4.eb create mode 100644 n/numpy/numpy-1.12.1-Python-2.7.13.eb create mode 100644 q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2017a.eb diff --git a/b/Boost/Boost-1.63.0-foss-2017a-Python-2.7.13.eb b/b/Boost/Boost-1.63.0-foss-2017a-Python-2.7.13.eb new file mode 100644 index 00000000..554a7b6e --- /dev/null +++ b/b/Boost/Boost-1.63.0-foss-2017a-Python-2.7.13.eb @@ -0,0 +1,28 @@ +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' diff --git a/f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb b/f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb new file mode 100644 index 00000000..dd221faa --- /dev/null +++ b/f/FFTW/FFTW-3.3.6-gompi-2017a-it4i.eb @@ -0,0 +1,35 @@ +easyblock = 'ConfigureMake' + +name = 'FFTW' +version = '3.3.6' + +homepage = 'http://www.fftw.org' +description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) + in one or more dimensions, of arbitrary input size, and of both real and complex data.""" + +toolchain = {'name': 'gompi', 'version': '2017a'} +toolchainopts = {'optarch': True, 'pic': True} + +source_urls = [homepage] +sources = ['fftw-%(version)s-pl1.tar.gz'] +checksums = ['682a0e78d6966ca37c7446d4ab4cc2a1'] + +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' diff --git a/f/FFTW/FFTW-3.3.6-gompi-2017a.eb b/f/FFTW/FFTW-3.3.6-gompi-2017a.eb deleted file mode 100644 index ca8ad732..00000000 --- a/f/FFTW/FFTW-3.3.6-gompi-2017a.eb +++ /dev/null @@ -1,19 +0,0 @@ -easyblock = 'ConfigureMake' - -name = 'FFTW' -version = '3.3.6' - -homepage = 'http://www.fftw.org' -description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) - in one or more dimensions, of arbitrary input size, and of both real and complex data.""" - -toolchain = {'name': 'gompi', 'version': '2017a'} -toolchainopts = {'pic': True} - -source_urls = [homepage] -sources = ['fftw-%(version)s-pl1.tar.gz'] -checksums = ['682a0e78d6966ca37c7446d4ab4cc2a1'] - -runtest = 'check' - -moduleclass = 'numlib' diff --git a/l/Lmod/Lmod-7.4.4.eb b/l/Lmod/Lmod-7.4.4.eb new file mode 100644 index 00000000..b0f5a6ae --- /dev/null +++ b/l/Lmod/Lmod-7.4.4.eb @@ -0,0 +1,28 @@ +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" diff --git a/l/Lua/Lua-5.3.4.eb b/l/Lua/Lua-5.3.4.eb new file mode 100644 index 00000000..ec93272d --- /dev/null +++ b/l/Lua/Lua-5.3.4.eb @@ -0,0 +1,32 @@ +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" diff --git a/n/numpy/numpy-1.12.1-Python-2.7.13.eb b/n/numpy/numpy-1.12.1-Python-2.7.13.eb new file mode 100644 index 00000000..ac750a48 --- /dev/null +++ b/n/numpy/numpy-1.12.1-Python-2.7.13.eb @@ -0,0 +1,28 @@ +#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' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb b/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb index da08099c..bc9297b1 100644 --- a/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb +++ b/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2015g.eb @@ -1,5 +1,6 @@ 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' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2017a.eb b/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2017a.eb new file mode 100644 index 00000000..085b26b9 --- /dev/null +++ b/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2017a.eb @@ -0,0 +1,66 @@ +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'