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modified: p/PGI/PGI-19.4-GCC-8.3.0-2.32-CUDA.eb

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new file:   p/phono3py/phono3py-1.19.1-conda.eb
	new file:   p/phono3py/phono3py-1.19.1-intel-2020a-Py-3.7
This commit is contained in:
Lukáš Krupčík 2020-06-09 09:23:04 +02:00
parent 782c262501
commit 2273b17737
3 changed files with 64 additions and 5 deletions
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7
p/PGI/PGI-19.4-GCC-8.3.0-2.32-CUDA.eb
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@ -18,8 +18,8 @@ versionsuffix = '-GCC-%s-%s-CUDA' % (local_local_gccver, local_local_local_binut
dependencies = [
('GCCcore', local_local_gccver),
('binutils', local_local_local_binutilsver, '', ('GCCcore', local_local_gccver)),
('numactl', '2.0.12', '', ('GCCcore', local_local_gccver)),
('CUDA', '10.0.130'),
# ('numactl', '2.0.12', '', ('GCCcore', local_local_gccver)),
# ('CUDA', '10.0.130'),
]
install_nvidia = 'true'
@ -36,9 +36,6 @@ modextrapaths = {
'CPATH': 'linux86-64-llvm/2019/mpi/openmpi-3.1.3/include',
'MANPATH': 'linux86-64-llvm/2019/mpi/openmpi-3.1.3/share/man',
'PKG_CONFIG_PATH': 'linux86-64-llvm/2019/mpi/openmpi-3.1.3/lib/pkgconfig',
'OMPI_MCA_btl_openib_if_include': 'mlx5_0', # BARBORA
'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24', # BARBORA
'OMPI_MCA_orte_base_help_aggregate': '0',
}
moduleclass = 'compiler'

27
p/phono3py/phono3py-1.19.1-conda.eb Normal file
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@ -0,0 +1,27 @@
# IT4Innovations 2020
# LK
easyblock = "Conda"
name = 'phono3py'
version = '1.19.1'
versionsuffix = '-conda'
homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
description = """This software calculates phonon-phonon interaction related properties"""
toolchain = SYSTEM
dependencies = [
('Anaconda3', '2019.10'),
]
requirements = "%(namelower)s=%(version)s python=3.7"
channels = ['atztogo']
sanity_check_paths = {
'files': ['bin/phono3py', 'bin/phonopy'],
'dirs': ['bin', 'lib']
}
moduleclass = 'phys'

35
p/phono3py/phono3py-1.19.1-intel-2020a-Py-3.7 Normal file
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@ -0,0 +1,35 @@
# IT4Innovations 2020
# LK
easyblock = "PythonPackage"
name = 'phono3py'
version = '1.19.1'
versionsuffix = '-Py-3.7'
homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
description = """This software calculates phonon-phonon interaction related properties"""
toolchain = {'name': 'intel', 'version': '2020a'}
source_urls = ['https://github.com/phonopy/phono3py/archive/']
sources = ['v%(version)s.tar.gz']
# notice the hash hack to override setup.py
prebuildopts = 'python setup.py build #'
# another hack
preinstallopts = 'python setup.py install --prefix=%(installdir)s #'
skipsteps = ['test']
options = {'modulename': 'phonopy'}
dependencies = [
('Py', '3.7', '', True),
('OpenBLAS', '0.2.20', '', ('GCC', '8.3.0-2.32')),
('numpy', '1.18.1', versionsuffix, True),
# ('h5py', '2.10.0'),
('matplotlib', '3.1.0', versionsuffix, True),
('PyYAML', '5.3.1', versionsuffix, True),
('phonopy', '2.6.1', versionsuffix,),
]
moduleclass = 'phys'