Commit 94b3b474 authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: a/ALAMODE/ALAMODE-0.9.8-intel-2017a.eb

	new file:   c/Clang/Clang-5.0.0-GCC-6.3.0-2.27.eb
	new file:   d/DynaPhoPy/DynaPhoPy-1.15.eb
	new file:   l/LLVM/LLVM-5.0.0-GCC-6.3.0-2.27.eb
	new file:   n/Netgen/Netgen-5.3.1.eb
	new file:   n/Netgen/Netgen-6.0-beta.eb
	new file:   n/Netgen/ng.patch
	new file:   s/seekpath/seekpath-1.5.0-Python-2.7.13-base.eb
	new file:   t/Tcl/Tcl-8.6.7-GCC-6.3.0-2.27.eb
	modified:   t/Tk/Tk-8.6.6.eb
	new file:   t/Tk/Tk-8.6.7-GCC-6.3.0-2.27.eb
	deleted:    n/Netgen/Netgen-6.3.eb
parent 03688615
easyblock = 'CmdCp'
name = 'ALAMODE'
version = '0.9.8'
homepage = 'http://alamode.readthedocs.io/'
description = """ALAMODE is an open source software designed for analyzing lattice anharmonicity
and lattice thermal conductivity of solids. By using an external DFT package such as VASP and
Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly
with ALAMODE. Using the calculated anharmonic force constants, you can also estimate lattice
thermal conductivity, phonon linewidth, and other anharmonic phonon properties from first principles."""
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = [SOURCEFORGE_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
dependencies = [
('Boost', '1.63.0'),
('Python', '2.7.13-base', '', True),
('matplotlib', '2.0.2-Python-2.7.13-base', '', True),
('numpy', '1.13.0-Python-2.7.13-base', '', True),
]
commands = "cd alm && mv Makefile.linux Makefile && make && cd .. && "
commands += "cd anphon && mv Makefile.linux Makefile && make && cd .. && "
commands += "cd tools && make "
cmds_map = [('.*', commands)]
files_to_copy = [
(['alm/alm', 'anphon/anphon'], 'bin'),
(['tools/analyze_phonons', 'tools/qe2alm'], 'tools'),
(['tools/*.py'], 'tools'),
]
modextrapaths = {'PATH': 'tools'}
sanity_check_paths = {
'files': ['bin/alm', 'bin/anphon'],
'dirs': []
}
moduleclass = 'phys'
name = "Clang"
version = "5.0.0"
homepage = "http://clang.llvm.org/"
description = """C, C++, Objective-C compiler, based on LLVM. Does not
include C++ standard library -- use libstdc++ from GCC."""
# Clang also depends on libstdc++ during runtime, but this dependency is
# already specified as the toolchain.
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
# Do not set optarch to True: it will cause the build to fail
toolchainopts = {'optarch': False, 'pic': True}
source_urls = ["http://llvm.org/releases/%(version)s"]
sources = [
"llvm-%(version)s.src.tar.xz",
"cfe-%(version)s.src.tar.xz",
"compiler-rt-%(version)s.src.tar.xz",
"polly-%(version)s.src.tar.xz",
"openmp-%(version)s.src.tar.xz",
"libcxx-5.0.0.src.tar.xz",
"libcxxabi-5.0.0.src.tar.xz",
"clang-tools-extra-5.0.0.src.tar.xz",
]
dependencies = [
('GMP', '6.1.2', '', True),
('ISL', '0.15', '', True),
]
builddependencies = [
('CMake', '3.9.1', '', True),
('Python', '2.7.13', '', True),
('libxml2', '2.9.4', '', True),
]
separate_build_dir = True
assertions = True
usepolly = True
build_targets = ['X86']
moduleclass = 'compiler'
easyblock = 'PythonPackage'
name = 'DynaPhoPy'
version = '1.15'
versionsuffix = '-intel-2017a-Python-%(pyver)s-base'
homepage = 'https://github.com/abelcarreras/DynaPhoPy'
description = """Software to calculate crystal microscopic anharmonic properties from molecular dynamics (MD) using
the normal-mode-decomposition technique. These properties include the phonon frequency shifts and linewidths, as well
as the renormalized force constanst and thermal properties by using quasiparticle theory. This code includes
interfaces for MD outputs from VASP and LAMMPS .PHONOPY code is used to obtain harmonic phonon modes."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['https://github.com/abelcarreras/DynaPhoPy/archive/']
sources = ['%(version)s.tar.gz']
dependencies = [
('Python', '2.7.13', '-base', True),
('phonopy', '1.11.12.5', '-Python-2.7.13-base', True ),
('numpy', '1.13.0', '-Python-2.7.13-base', True),
('scipy', '0.19.1', '-Python-2.7.13-base', True),
('matplotlib', '2.0.2', '-Python-2.7.13-base', True),
('seekpath', '1.5.0', '-Python-2.7.13-base', True),
('PyYAML', '3.12', '-Python-2.7.13-base', True),
('intel', '2017a'),
]
use_pip = True
unpack_sources = False
sanity_check_paths = {
'files': [],
'dirs': ['lib/python%(pyshortver)s/site-packages/dynaphopy'],
}
moduleclass = 'phys'
easyblock = 'CMakeMake'
name = 'LLVM'
version = '5.0.0'
homepage = "http://llvm.org/"
description = """The LLVM Core libraries provide a modern source- and target-independent
optimizer, along with code generation support for many popular CPUs
(as well as some less common ones!) These libraries are built around a well
specified code representation known as the LLVM intermediate representation
("LLVM IR"). The LLVM Core libraries are well documented, and it is
particularly easy to invent your own language (or port an existing compiler)
to use LLVM as an optimizer and code generator."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ["http://llvm.org/releases/%(version)s"]
sources = ["llvm-%(version)s.src.tar.xz"]
builddependencies = [
('CMake', '3.9.1', '', True),
('Python', '3.6.1', '', True),
]
dependencies = [
('ncurses', '6.0', '', True),
]
configopts = '-DBUILD_SHARED_LIBS=ON '
# required to install extra tools in bin/
configopts += "-DLLVM_INSTALL_UTILS=ON "
sanity_check_paths = {
'files': ['bin/llvm-ar', 'bin/FileCheck'],
'dirs': ['include/llvm', 'include/llvm-c'],
}
separate_build_dir = True
moduleclass = 'compiler'
easyblock = 'CMakeMake'
easyblock = 'ConfigureMake'
name = 'Netgen'
version = "6.3"
version = "5.3.1"
homepage = 'https://ngsolve.org/'
description = """Netgen/NGSolve is a high performance multiphysics finite element software. It is widely used to
......@@ -10,22 +10,18 @@ new physical equations and solution algorithms can be implemented easily."""
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://github.com/trelau/netgen/archive/']
sources = ['%(version)s.tar.gz']
builddependencies = [
('CMake', '3.9.0', '', True),
]
source_urls = ['https://downloads.sourceforge.net/project/netgen-mesher/netgen-mesher/5.3/']
sources = ['netgen-5.3.1.tar.gz']
dependencies = [
# ('Togl', '1.7', '', True),
('Tk', '8.6.6', '', True),
('Tcl','8.6.6', '', True),
('zlib', '1.2.11', '', True),
('Togl', '1.7', '', True),
('Tk', '8.6.5', '', True),
('Tcl','8.6.5', '', True),
]
#configopts = '--with-tcl=$EBROOTTCL/lib --with-tk=$EBROOTTK/lib --with-togl=$EBROOTTOGL CXX=mpicxx CC=mpicc'
#configopts = '--with-tcl=$EBROOTTCL/lib --with-tk=$EBROOTTK/lib CXX=mpicxx CC=mpicc'
configopts = '--with-tcl=$EBROOTTCL/lib --with-tk=$EBROOTTK/lib --with-togl=$EBROOTTOGL CXX=mpicxx CC=mpicc'
prebuildopts = 'patch ng/Makefile /apps/easybuild/easyconfigs-it4i/n/Netgen/ng.patch && '
sanity_check_paths = {
'files': [],
......
easyblock = 'ConfigureMake'
name = 'Netgen'
version = '6.0-beta'
versionsuffix = '-Python-3.6.1'
homepage = 'https://ngsolve.org/'
description = """Netgen/NGSolve is a high performance multiphysics finite element software. It is widely used to
analyze models from solid mechanics, fluid dynamics and electromagnetics. Due to its flexible Python interface
new physical equations and solution algorithms can be implemented easily."""
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://downloads.sourceforge.net/project/netgen-mesher/netgen-mesher/6.0/']
sources = ['netgen-6.0-beta.tar.gz']
dependencies = [
('Togl', '1.7', '', True),
('Tk', '8.6.5', '', True),
('Tcl','8.6.5', '', True),
('Python', '3.6.1', '', True),
]
configopts = '--with-tcl=$EBROOTTCL/lib --with-tk=$EBROOTTK/lib --with-togl=$EBROOTTOGL CXX=mpicxx CC=mpicc'
#prebuildopts = 'patch ng/Makefile /apps/easybuild/easyconfigs-it4i/n/Netgen/ng.patch && '
sanity_check_paths = {
'files': [],
'dirs': ['bin'],
}
moduleclass = 'phys'
--- ng/Makefile 2017-10-09 12:16:19.796661408 +0200
+++ ng/Makefile.new 2017-10-09 12:19:02.143719828 +0200
@@ -312,8 +312,7 @@
$(top_builddir)/libsrc/csg/libcsg.la \
$(top_builddir)/libsrc/interface/libinterface.la \
$(top_builddir)/libsrc/meshing/libmesh.la \
- -L$(TK_BIN_DIR)/Togl1.7 $(TOGLLIBDIR) -lTogl $(LIBGLU) $(TK_LIB_SPEC) $(TCL_LIB_SPEC) $(MPI_LIBS) $(FFMPEG_LIBS) $(JPEGLIB_LIBS) $(PKG_LIBS) $(MKL_LIBS)
-
+ $(OCCLIBS) -L$(TK_BIN_DIR)/Togl1.7 $(TOGLLIBDIR) -lTogl1.7 $(LIBGLU) $(TK_LIB_SPEC) $(TCL_LIB_SPEC) $(MPI_LIBS) $(FFMPEG_LIBS) $(JPEGLIB_LIBS) $(PKG_LIBS)
#
# $(top_builddir)/libsrc/occ/liboccvis.la
easyblock = "PythonPackage"
name = 'seekpath'
version = '1.5.0'
homepage = 'https://github.com/giovannipizzi/seekpath'
description = """SeeK-path is a python module to obtain and visualize band paths in the Brillouin zone of crystal structures.
The definition of k-point labels follows crystallographic convention, as defined and discussed in the HPKOT paper. Moreover,
the Bravais lattice is detected properly using the spacegroup symmetry. Also the suggested band path provided in the HPKOT
paper is returned. Systems without time-reversal and inversion-symmetry are also properly taken into account."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['https://pypi.python.org/packages/34/a0/3070823a5801e073cd9b961d8060b5ed6ad07fd255c8a1b10a8073c80e1c/']
sources = [SOURCELOWER_TAR_GZ]
python = "Python"
pythonversion = '2.7.13'
pyshortver = ".".join(pythonversion.split(".")[:-1])
versionsuffix = "-%s-%s-base" % (python, pythonversion)
dependencies = [
(python, pythonversion, '-base'),
('numpy', '1.13.0', versionsuffix),
('scipy', '0.19.1', versionsuffix),
]
sanity_check_commands = [('python', '-c "import seekpath; assert(seekpath.__version__ == \'%(version)s\')"')]
moduleclass = 'vis'
easyblock = 'ConfigureMake'
name = 'Tcl'
version = '8.6.7'
homepage = 'http://www.tcl.tk/'
description = """Tcl (Tool Command Language) is a very powerful but easy to learn dynamic programming language,
suitable for a very wide range of uses, including web and desktop applications, networking, administration,
testing and many more."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ["http://prdownloads.sourceforge.net/tcl"]
sources = ['%(namelower)s%(version)s-src.tar.gz']
dependencies = [
('zlib', '1.2.11', '', True),
]
configopts = '--enable-threads EXTRA_INSTALL="install-private-headers"'
runtest = 'test'
start_dir = 'unix'
moduleclass = 'lang'
......@@ -16,7 +16,7 @@ patches = ['Tk-8.6.4_different-prefix-with-tcl.patch']
dependencies = [
('Tcl', version),
('zlib', '1.2.8'),
('zlib', '1.2.11'),
]
configopts = '--enable-threads --with-tcl=$EBROOTTCL/lib --without-x CFLAGS="-I$EBROOTTCL/include"'
......
easyblock = 'ConfigureMake'
name = 'Tk'
version = '8.6.7'
homepage = 'http://www.tcl.tk/'
description = """Tk is an open source, cross-platform widget toolchain that provides a library of basic elements for building
a graphical user interface (GUI) in many different programming languages."""
toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
source_urls = ["http://prdownloads.sourceforge.net/tcl"]
sources = ['%(namelower)s%(version)s-src.tar.gz']
patches = ['Tk-8.6.4_different-prefix-with-tcl.patch']
dependencies = [
('Tcl', version),
('zlib', '1.2.11', '', True),
]
configopts = '--enable-threads --with-tcl=$EBROOTTCL/lib --without-x CFLAGS="-I$EBROOTTCL/include"'
start_dir = 'unix'
moduleclass = 'vis'
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