Commit 0ca1adf2 authored by Josef Hrabal's avatar Josef Hrabal

Merge branch 'it4i-anselm'

parents 68b95932 1f220f7f
......@@ -5,20 +5,20 @@ name = 'BoltzTraP2'
version = '18.1.1'
homepage = 'https://www.imc.tuwien.ac.at/index.php?id=21094'
description = """BoltzTraP2 is a modern implementation of the smoothed Fourier
interpolation algorithm for electronic bands that formed the base of the original
description = """BoltzTraP2 is a modern implementation of the smoothed Fourier
interpolation algorithm for electronic bands that formed the base of the original
and widely used BoltzTraP code."""
toolchain = {'name': 'Py', 'version': '3.6'}
source_urls = ['https://pypi.python.org/packages/1f/03/9a93c7cbaead26dd82c3598696d57a590bc435e619e364fa71eaa0437aa5']
sources = ['BoltzTraP2-%(version)s.tar.gz']
source_urls = [PYPI_SOURCE]
sources = [SOURCE_TAR_GZ]
dependencies = [
('numpy', '1.13.3'),
('scipy', '1.0.0'),
('matplotlib', '2.1.1'),
('spglib-python', '1.10.2.4'),
('spglib-python', '1.10.2.4'),
('ASE', '3.15.0'),
]
......
# IT4Innovations 2018
easyblock = "PythonPackage"
name = 'BoltzTraP2'
version = '18.1.2'
homepage = 'https://www.imc.tuwien.ac.at/index.php?id=21094'
description = """BoltzTraP2 is a modern implementation of the smoothed Fourier
interpolation algorithm for electronic bands that formed the base of the original
and widely used BoltzTraP code."""
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'),
('spglib-python', '1.10.2.4'),
('ASE', '3.15.0'),
]
builddependencies = [
('GCC', '6.3.0-2.27', '', True),
('CMake', '3.9.1', '', True),
]
options = {'modulename': 'BoltzTraP2'}
sanity_check_paths = {
'files': [],
'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg/%(name)s'],
}
moduleclass = 'python'
# IT4Innovations 2018
easyblock = 'CMakeMake'
name = 'RELION'
version = '2.1'
versionsuffix = '-DP'
homepage = 'http://www2.mrc-lmb.cam.ac.uk/relion/index.php/Main_Page'
description = """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a stand-alone computer
program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class
averages in electron cryo-microscopy (cryo-EM)."""
toolchain = {'name': 'foss', 'version': '2017a'}
toolchainopts = {'opt': True}
source_urls = ['https://github.com/3dem/relion/archive']
sources = ['%(version)s.tar.gz']
builddependencies = [
('CMake', '3.9.1', '', True),
]
dependencies = [
('X11', '20160819', '', True),
('libpng', '1.6.29', '', True),
('CUDA', '9.0.176', '', True),
]
separate_build_dir = True
configopts = '-DCUDA_ARCH=35 -DDoublePrec_GPU=ON'
modluafooter = 'add_property("arch","gpu")'
moduleclass = 'bio'
# IT4Innovations 2018
easyblock = 'CMakeMake'
name = 'RELION'
version = '2.1'
versionsuffix = '-SP'
homepage = 'http://www2.mrc-lmb.cam.ac.uk/relion/index.php/Main_Page'
description = """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a stand-alone computer
program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class
averages in electron cryo-microscopy (cryo-EM)."""
toolchain = {'name': 'foss', 'version': '2017a'}
toolchainopts = {'opt': True}
source_urls = ['https://github.com/3dem/relion/archive']
sources = ['%(version)s.tar.gz']
builddependencies = [
('CMake', '3.9.1', '', True),
]
dependencies = [
('X11', '20160819', '', True),
('libpng', '1.6.29', '', True),
('CUDA', '9.0.176', '', True),
]
separate_build_dir = True
configopts = '-DCUDA_ARCH=35 -DDoublePrec_GPU=OFF'
modluafooter = 'add_property("arch","gpu")'
moduleclass = 'bio'
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