From 37369484fb76dae1da4fd244ab72cb7511eb75d5 Mon Sep 17 00:00:00 2001 From: Easy Build Date: Tue, 25 Apr 2017 15:52:26 +0200 Subject: [PATCH 1/2] modified: l/Lua/Lua-5.3.4.eb new file: s/ScientificPython/ScientificPython-2.9.4-intel-2016a-Python-2.7.11.eb new file: s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb deleted: s/ScientificPython/ScientificPython-2.9.4-foss-2016a-Python-2.7.11.eb --- l/Lua/Lua-5.3.4.eb | 8 +++-- ...Python-2.9.4-intel-2016a-Python-2.7.11.eb} | 4 +-- ...cPython-2.9.4-intel-2017a-Python-2.7.13.eb | 32 +++++++++++++++++++ 3 files changed, 39 insertions(+), 5 deletions(-) rename s/ScientificPython/{ScientificPython-2.9.4-foss-2016a-Python-2.7.11.eb => ScientificPython-2.9.4-intel-2016a-Python-2.7.11.eb} (94%) create mode 100644 s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb diff --git a/l/Lua/Lua-5.3.4.eb b/l/Lua/Lua-5.3.4.eb index ec93272d..222fac51 100644 --- a/l/Lua/Lua-5.3.4.eb +++ b/l/Lua/Lua-5.3.4.eb @@ -13,16 +13,18 @@ description = """Lua is a powerful, fast, lightweight, embeddable scripting lang toolchain = {'name': 'dummy', 'version': ''} -sources = ['lua-%s.tar.gz' % version.replace('-', '.')] source_urls = ['https://www.lua.org/ftp/'] +sources = ['lua-%s.tar.gz' % version.replace('-', '.')] builddependencies = [ ('ncurses', '6.0'), ('libreadline', '6.3') ] -# Use static linking for ncurses so it's not a runtime dep -#configopts = "--with-static=yes" +skipsteps = ['configure' ] + +buildopts = "linux" +installopts = "INSTALL_TOP=%(installdir)s" sanity_check_paths = { 'files': ["bin/lua"], diff --git a/s/ScientificPython/ScientificPython-2.9.4-foss-2016a-Python-2.7.11.eb b/s/ScientificPython/ScientificPython-2.9.4-intel-2016a-Python-2.7.11.eb similarity index 94% rename from s/ScientificPython/ScientificPython-2.9.4-foss-2016a-Python-2.7.11.eb rename to s/ScientificPython/ScientificPython-2.9.4-intel-2016a-Python-2.7.11.eb index 267282ee..90ba2524 100644 --- a/s/ScientificPython/ScientificPython-2.9.4-foss-2016a-Python-2.7.11.eb +++ b/s/ScientificPython/ScientificPython-2.9.4-intel-2016a-Python-2.7.11.eb @@ -9,9 +9,9 @@ description = """ScientificPython is a collection of Python modules for scientif It contains support for geometry, mathematical functions, statistics, physical units, IO, visualization, and parallelization.""" -toolchain = {'name': 'foss', 'version': '2016a'} +toolchain = {'name': 'intel', 'version': '2016a'} -source_urls = ['https://sourcesup.cru.fr/frs/download.php/file/4570'] +source_urls = ['https://sourcesup.cru.fr/frs/download.php/file/4570'] sources = [SOURCE_TAR_GZ] dependencies = [ diff --git a/s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb b/s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb new file mode 100644 index 00000000..98bcaf33 --- /dev/null +++ b/s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb @@ -0,0 +1,32 @@ +easyblock = 'PythonPackage' + +name = 'ScientificPython' +version = '2.9.4' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://sourcesup.cru.fr/projects/scientific-py/' +description = """ScientificPython is a collection of Python modules for scientific computing. + It contains support for geometry, mathematical functions, statistics, physical units, IO, visualization, + and parallelization.""" + +toolchain = {'name': 'intel', 'version': '2017a'} + +source_urls = ['https://sourcesup.cru.fr/frs/download.php/file/4570'] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('Python', '2.7.13', '', True), + ('netCDF-Fortran', '4.4.4'), + # older version of numpy than the one included in Python module required + # cfr. https://bitbucket.org/khinsen/scientificpython/issue/13/numpy-19-has-dropped-support-for + #('numpy', '1.12.1', versionsuffix), +] + +options = {'modulename': 'Scientific'} + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages/Scientific'], +} + +moduleclass = 'math' From b31f196b1bf7e406fe88c0af05a5a1d77b7bdb50 Mon Sep 17 00:00:00 2001 From: Easy Build Date: Wed, 26 Apr 2017 12:55:18 +0200 Subject: [PATCH 2/2] new file: l/Lmod/Lmod-7.4.8.eb modified: l/Lua/Lua-5.3.4.eb new file: m/MIKE/MIKE-2017.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2016.04.eb modified: s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb deleted: l/Lmod/Lmod-7.4.4.eb --- l/Lmod/{Lmod-7.4.4.eb => Lmod-7.4.8.eb} | 2 +- l/Lua/Lua-5.3.4.eb | 2 +- m/MIKE/MIKE-2017.eb | 32 +++++++++ .../QuantumESPRESSO-5.4.0-foss-2016.04.eb | 66 +++++++++++++++++++ ...cPython-2.9.4-intel-2017a-Python-2.7.13.eb | 1 - 5 files changed, 100 insertions(+), 3 deletions(-) rename l/Lmod/{Lmod-7.4.4.eb => Lmod-7.4.8.eb} (98%) create mode 100644 m/MIKE/MIKE-2017.eb create mode 100644 q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2016.04.eb diff --git a/l/Lmod/Lmod-7.4.4.eb b/l/Lmod/Lmod-7.4.8.eb similarity index 98% rename from l/Lmod/Lmod-7.4.4.eb rename to l/Lmod/Lmod-7.4.8.eb index b0f5a6ae..7df8e0c1 100644 --- a/l/Lmod/Lmod-7.4.4.eb +++ b/l/Lmod/Lmod-7.4.8.eb @@ -1,7 +1,7 @@ easyblock = 'ConfigureMake' name = "Lmod" -version = "7.4.4" +version = "7.4.8" homepage = "http://sourceforge.net/projects/lmod/" description = """Lmod is a Lua based module system. Modules allow for dynamic modification diff --git a/l/Lua/Lua-5.3.4.eb b/l/Lua/Lua-5.3.4.eb index 222fac51..d0acfee6 100644 --- a/l/Lua/Lua-5.3.4.eb +++ b/l/Lua/Lua-5.3.4.eb @@ -23,7 +23,7 @@ builddependencies = [ skipsteps = ['configure' ] -buildopts = "linux" +buildopts = "posix" installopts = "INSTALL_TOP=%(installdir)s" sanity_check_paths = { diff --git a/m/MIKE/MIKE-2017.eb b/m/MIKE/MIKE-2017.eb new file mode 100644 index 00000000..82ba0596 --- /dev/null +++ b/m/MIKE/MIKE-2017.eb @@ -0,0 +1,32 @@ +easyblock = 'ConfigureMake' + +name = "MIKE" +version = '2017' + +homepage = 'http://www.mikepoweredbydhi.com' +description = """ +MIKE Powered by DHI is a part of DHI, the global organisation dedicated to +solving challenges in water environments worldwide.""" + +toolchain = {'name': 'dummy', 'version': ''} # empty version to ensure that dependencies are loaded + +skipsteps = ['source', 'patch', 'prepare','configure', 'build', 'test', 'sanitycheck'] + +sanity_check_paths = { + 'files': [''], + 'dirs': ['%(installdir)s/bin'] +} + +dependencies = [('intel', '2017.00')] + +modextrapaths = {"PATH": 'bin', + "LD_LIBRARY_PATH": 'bin', + "C_INCLUDE_PATH": 'include', + "CPLUS_INCLUDE_PATH": 'include' +} + +modextravars = {'MIKE_HOME': '%(installdir)s', + 'MIKE_DIR': '%(installdir)s' +} + +moduleclass = 'tools' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2016.04.eb b/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2016.04.eb new file mode 100644 index 00000000..acd95263 --- /dev/null +++ b/q/QuantumESPRESSO/QuantumESPRESSO-5.4.0-foss-2016.04.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': '2016.04'} +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' # plumed + +# parallel build tends to fail +parallel = 1 + +moduleclass = 'chem' diff --git a/s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb b/s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb index 98bcaf33..4d2d0b31 100644 --- a/s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb +++ b/s/ScientificPython/ScientificPython-2.9.4-intel-2017a-Python-2.7.13.eb @@ -16,7 +16,6 @@ sources = [SOURCE_TAR_GZ] dependencies = [ ('Python', '2.7.13', '', True), - ('netCDF-Fortran', '4.4.4'), # older version of numpy than the one included in Python module required # cfr. https://bitbucket.org/khinsen/scientificpython/issue/13/numpy-19-has-dropped-support-for #('numpy', '1.12.1', versionsuffix),