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new file: d/DynaPhoPy/DynaPhoPy-1.15-Python-2.7.13-base.eb

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new file:   d/DynaPhoPy/DynaPhoPy-1.15-intel-2017a-Python-2.7.13-base.eb
	new file:   d/DynaPhoPy/DynaPhoPy-1.16.3-Py-3.6.eb
	modified:   g/GLib/GLib-2.40.0.eb
	new file:   l/lxml/lxml-4.1.1-Py-3.6.eb
	new file:   p/phonopy/phonopy-1.12.6.66-Py-3.6.eb
	modified:   q/Qt5/Qt5-5.8.0-GCC-6.3.0-2.27.eb
	new file:   s/seaborn/graph-salomon.dot
	new file:   s/seaborn/seaborn-0.8.1-Py-3.6.eb
	modified:   x/X11/X11-20160819.eb
	deleted:    d/DynaPhoPy/DynaPhoPy-1.15.eb
This commit is contained in:
Easy Build 2018-03-28 11:46:01 +02:00
parent f4fc00eec4
commit 7a59f8a678
10 changed files with 260 additions and 4 deletions
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39
d/DynaPhoPy/DynaPhoPy-1.15-Python-2.7.13-base.eb Normal file
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@ -0,0 +1,39 @@
easyblock = 'PythonPackage'
name = 'DynaPhoPy'
version = '1.15'
versionsuffix = '-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'],
}
#sanity_check_commands = [('python', '-c "import dynaphopy; assert(dynaphopy.__version__ == \'%(version)s\')"')]
moduleclass = 'phys'

0
d/DynaPhoPy/DynaPhoPy-1.15.eb → d/DynaPhoPy/DynaPhoPy-1.15-intel-2017a-Python-2.7.13-base.eb
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d/DynaPhoPy/DynaPhoPy-1.16.3-Py-3.6.eb Normal file
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# IT4Innovations 2018
easyblock = "PythonPackage"
name = 'DynaPhoPy'
version = '1.16.3'
homepage = 'https://pypi.python.org/pypi/dynaphopy'
description = 'oftware to calculate crystal microscopic anharmonic properties from molecular dynamics (MD) using the normal-mode-decomposition technique.'
toolchain = {'name': 'Py', 'version': '3.6'}
source_urls = [PYPI_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
dependencies = [
('phonopy', '1.12.6.66'),
('matplotlib', '2.1.1'),
('scipy', '1.0.0'),
('h5py', '2.7.1'),
('PyYAML', '3.12'),
]
sanity_check_paths = {
'files': [],
'dirs': ['lib/python3.6/site-packages/%(namelower)s-%(version)s-py3.6-linux-x86_64.egg'],
}
moduleclass = 'python'

4
g/GLib/GLib-2.40.0.eb
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@ -15,8 +15,8 @@ sources = ['glib-%(version)s.tar.xz']
dependencies = [
('libffi', '3.0.13'),
('gettext', '0.19.2'),
('gettext', '0.19.4'),
]
builddependencies = [('Python', '2.7.9')]
builddependencies = [('Python', '2.7.13')]
moduleclass = 'vis'

26
l/lxml/lxml-4.1.1-Py-3.6.eb Normal file
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@ -0,0 +1,26 @@
# IT4Innovations 2018
easyblock = "PythonPackage"
name = 'lxml'
version = '4.1.1'
homepage = 'http://lxml.de/'
description = """The lxml XML toolkit is a Pythonic binding for the C libraries libxml2 and libxslt."""
toolchain = {'name': 'Py', 'version': '3.6'}
source_urls = [PYPI_SOURCE]
sources = [SOURCE_TAR_GZ]
dependencies = [
('libxml2', '2.9.4', '', True),
('libxslt', '1.1.29', '', True),
]
sanity_check_paths = {
'files': [],
'dirs': [('lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg')]
}
moduleclass = 'python'

25
p/phonopy/phonopy-1.12.6.66-Py-3.6.eb Normal file
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@ -0,0 +1,25 @@
# IT4Innovations 2018
easyblock = 'PythonPackage'
name = 'phonopy'
version = '1.12.6.66'
homepage = 'https://atztogo.github.io/phonopy'
description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
toolchain = {'name': 'Py', 'version': '3.6'}
source_urls = [PYPI_SOURCE]
sources = [SOURCE_TAR_GZ]
dependencies = [
('matplotlib', '2.1.1'),
('lxml', '4.1.1'),
('PyYAML', '3.12'),
('numpy', '1.13.3'),
('h5py', '2.7.1'),
('scipy', '1.0.0')
]
moduleclass = 'python'

2
q/Qt5/Qt5-5.8.0-GCC-6.3.0-2.27.eb
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@ -25,7 +25,7 @@ configopts = '-skip qtgamepad'
dependencies = [
('GLib', '2.40.0', '', True),
('libpng', '1.6.12', '', True),
('libpng', '1.6.29', '', True),
('X11', '20160819', '', True),
('libGLU', '9.0.0', '', True),
]

111
s/seaborn/graph-salomon.dot Normal file
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@ -0,0 +1,111 @@
digraph graphname {
"ncurses/6.0";
"zlib/1.2.11";
"M4/1.4.18";
"seaborn/0.8.1-Py-3.6";
"flex/2.6.3";
"flex/2.6.0";
"pytz/2017.3-Py-3.6";
"M4/1.4.17";
"six/1.11.0-Py-3.6";
"Bison/3.0.4";
"Py/3.6";
"GMP/6.1.2";
"libtool/2.4.6";
"pyparsing/2.2.0-Py-3.6";
"mkl/2017.4.239";
"Tk/8.6.6";
"pandas/0.22.0-Py-3.6";
"GCCcore/6.3.0";
"scipy/1.0.0-Py-3.6";
"SQLite/3.17.0";
"Tcl/8.6.6";
"numpy/1.13.3-Py-3.6";
"Automake/1.15";
"libreadline/7.0";
"python-dateutil/2.6.1-Py-3.6";
"bzip2/1.0.6";
"Autoconf/2.69";
"freetype/2.8";
"matplotlib/2.1.1-Py-3.6";
"binutils/2.27-GCCcore-6.3.0";
"GCC/6.3.0-2.27";
"libpng/1.6.29";
"Autotools/20150215";
"help2man/1.47.4";
"gettext/0.19.4";
"XZ/5.2.3";
"binutils/2.27";
"Python/3.6.4-GCC-6.3.0-2.27-base";
"seaborn/0.8.1-Py-3.6" -> "numpy/1.13.3-Py-3.6";
"seaborn/0.8.1-Py-3.6" -> "scipy/1.0.0-Py-3.6";
"seaborn/0.8.1-Py-3.6" -> "matplotlib/2.1.1-Py-3.6";
"seaborn/0.8.1-Py-3.6" -> "pandas/0.22.0-Py-3.6";
"seaborn/0.8.1-Py-3.6" -> "Py/3.6";
"flex/2.6.3" -> "M4/1.4.18";
"flex/2.6.3" -> "Bison/3.0.4" [color=blue, style=dotted, arrowhead=diamond];
"flex/2.6.3" -> "help2man/1.47.4" [color=blue, style=dotted, arrowhead=diamond];
"flex/2.6.0" -> "Bison/3.0.4";
"pytz/2017.3-Py-3.6" -> "Py/3.6";
"six/1.11.0-Py-3.6" -> "Py/3.6";
"Bison/3.0.4" -> "M4/1.4.18" [color=blue, style=dotted, arrowhead=diamond];
"Py/3.6" -> "Python/3.6.4-GCC-6.3.0-2.27-base";
"Py/3.6" -> "GCC/6.3.0-2.27";
"GMP/6.1.2" -> "Autotools/20150215" [color=blue, style=dotted, arrowhead=diamond];
"libtool/2.4.6" -> "M4/1.4.17";
"pyparsing/2.2.0-Py-3.6" -> "Py/3.6";
"Tk/8.6.6" -> "Tcl/8.6.6";
"Tk/8.6.6" -> "zlib/1.2.11";
"pandas/0.22.0-Py-3.6" -> "numpy/1.13.3-Py-3.6";
"pandas/0.22.0-Py-3.6" -> "pytz/2017.3-Py-3.6";
"pandas/0.22.0-Py-3.6" -> "python-dateutil/2.6.1-Py-3.6";
"pandas/0.22.0-Py-3.6" -> "Py/3.6";
"GCCcore/6.3.0" -> "M4/1.4.18" [color=blue, style=dotted, arrowhead=diamond];
"GCCcore/6.3.0" -> "binutils/2.27" [color=blue, style=dotted, arrowhead=diamond];
"scipy/1.0.0-Py-3.6" -> "numpy/1.13.3-Py-3.6";
"scipy/1.0.0-Py-3.6" -> "mkl/2017.4.239";
"scipy/1.0.0-Py-3.6" -> "Py/3.6";
"SQLite/3.17.0" -> "libreadline/7.0";
"SQLite/3.17.0" -> "Tcl/8.6.6";
"Tcl/8.6.6" -> "zlib/1.2.11";
"numpy/1.13.3-Py-3.6" -> "mkl/2017.4.239";
"numpy/1.13.3-Py-3.6" -> "Py/3.6";
"Automake/1.15" -> "Autoconf/2.69";
"libreadline/7.0" -> "ncurses/6.0";
"python-dateutil/2.6.1-Py-3.6" -> "six/1.11.0-Py-3.6";
"python-dateutil/2.6.1-Py-3.6" -> "Py/3.6";
"Autoconf/2.69" -> "M4/1.4.18";
"freetype/2.8" -> "libpng/1.6.29";
"matplotlib/2.1.1-Py-3.6" -> "freetype/2.8";
"matplotlib/2.1.1-Py-3.6" -> "libpng/1.6.29";
"matplotlib/2.1.1-Py-3.6" -> "python-dateutil/2.6.1-Py-3.6";
"matplotlib/2.1.1-Py-3.6" -> "numpy/1.13.3-Py-3.6";
"matplotlib/2.1.1-Py-3.6" -> "pyparsing/2.2.0-Py-3.6";
"matplotlib/2.1.1-Py-3.6" -> "six/1.11.0-Py-3.6";
"matplotlib/2.1.1-Py-3.6" -> "Py/3.6";
"binutils/2.27-GCCcore-6.3.0" -> "flex/2.6.3" [color=blue, style=dotted, arrowhead=diamond];
"binutils/2.27-GCCcore-6.3.0" -> "Bison/3.0.4" [color=blue, style=dotted, arrowhead=diamond];
"binutils/2.27-GCCcore-6.3.0" -> "zlib/1.2.11" [color=blue, style=dotted, arrowhead=diamond];
"binutils/2.27-GCCcore-6.3.0" -> "binutils/2.27" [color=blue, style=dotted, arrowhead=diamond];
"binutils/2.27-GCCcore-6.3.0" -> "GCCcore/6.3.0";
"GCC/6.3.0-2.27" -> "GCCcore/6.3.0";
"GCC/6.3.0-2.27" -> "binutils/2.27-GCCcore-6.3.0";
"libpng/1.6.29" -> "zlib/1.2.11";
"Autotools/20150215" -> "Autoconf/2.69";
"Autotools/20150215" -> "Automake/1.15";
"Autotools/20150215" -> "libtool/2.4.6";
"XZ/5.2.3" -> "gettext/0.19.4";
"XZ/5.2.3" -> "Autotools/20150215" [color=blue, style=dotted, arrowhead=diamond];
"binutils/2.27" -> "flex/2.6.0" [color=blue, style=dotted, arrowhead=diamond];
"binutils/2.27" -> "Bison/3.0.4" [color=blue, style=dotted, arrowhead=diamond];
"binutils/2.27" -> "zlib/1.2.11" [color=blue, style=dotted, arrowhead=diamond];
"Python/3.6.4-GCC-6.3.0-2.27-base" -> "bzip2/1.0.6";
"Python/3.6.4-GCC-6.3.0-2.27-base" -> "libreadline/7.0";
"Python/3.6.4-GCC-6.3.0-2.27-base" -> "SQLite/3.17.0";
"Python/3.6.4-GCC-6.3.0-2.27-base" -> "Tk/8.6.6";
"Python/3.6.4-GCC-6.3.0-2.27-base" -> "GMP/6.1.2";
"Python/3.6.4-GCC-6.3.0-2.27-base" -> "XZ/5.2.3";
"Python/3.6.4-GCC-6.3.0-2.27-base" -> "zlib/1.2.11";
"Python/3.6.4-GCC-6.3.0-2.27-base" -> "ncurses/6.0";
"Python/3.6.4-GCC-6.3.0-2.27-base" -> "GCC/6.3.0-2.27";
}

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s/seaborn/seaborn-0.8.1-Py-3.6.eb Normal file
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@ -0,0 +1,27 @@
# IT4Innovations 2018
easyblock = "PythonPackage"
name = 'seaborn'
version = '0.8.1'
homepage = 'https://pypi.python.org/pypi/seaborn'
description = 'Seaborn: statistical data visualization'
toolchain = {'name': 'Py', 'version': '3.6'}
source_urls = [PYPI_SOURCE]
sources = [SOURCE_TAR_GZ]
dependencies = [
('numpy', '1.13.3'),
('scipy', '1.0.0'),
('matplotlib', '2.1.1'),
('pandas', '0.22.0'),
]
sanity_check_paths = {
'files': [],
'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'],
}
moduleclass = 'python'

2
x/X11/X11-20160819.eb
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@ -21,7 +21,7 @@ builddependencies = [
('pkg-config', '0.29.2'),
]
dependencies = [
('freetype', '2.5.3'),
('freetype', '2.8'),
('fontconfig', '2.11.1'),
('zlib', '1.2.11'),
('bzip2', '1.0.6'),