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Merge branch 'it4i-barbora'

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Jakub Kropacek 2022-10-10 11:17:40 +02:00 committed by anselmicz
commit 9d96bbba34
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27
p/phono3py/phono3py-2.4.1-conda.eb Normal file
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# IT4Innovations 2022
# JK
easyblock = "Conda"
name = 'phono3py'
version = '2.4.1'
versionsuffix = '-conda'
homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
description = """This software calculates phonon-phonon interaction related properties"""
toolchain = SYSTEM
dependencies = [
('Anaconda3', '2022.05'),
]
requirements = "%(namelower)s"
channels = ['atztogo']
sanity_check_paths = {
'files': ['bin/phono3py', 'bin/phonopy'],
'dirs': ['bin', 'lib']
}
moduleclass = 'phys'

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p/phonopy/phonopy-2.16.3-conda.eb Normal file
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# IT4Innovations 2022
# JK
easyblock = "Conda"
name = 'phonopy'
version = '2.16.3'
versionsuffix = '-conda'
homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
description = """This software calculates phonon-phonon interaction related properties"""
toolchain = SYSTEM
dependencies = [
('Anaconda3', '2022.05'),
]
requirements = "%(namelower)s numpy scipy h5py pyyaml matplotlib-base spglib"
channels = ['conda-forge']
sanity_check_paths = {
'files': ['bin/phonopy'],
'dirs': ['bin', 'lib']
}
moduleclass = 'phys'