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48986b4362
new file: m/MPI_NET/MPI_NET-1.3.0-intel-2020b.eb new file: m/Mono/Mono-6.12.0.122.eb new file: m/mpi4py/mpi4py-3.1.1-gompi-2020b-Python-3.8.6.eb new file: m/mpi4py/mpi4py-3.1.1-intel-2020b-Python-3.8.6.eb new file: p/phono3py/phono3py-2.0.0-intel-2020a-Python-3.8.2.eb new file: p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb deleted: p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb
29 lines
644 B
Plaintext
29 lines
644 B
Plaintext
# IT4Innovations 2021
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# JK
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easyblock = 'PythonPackage'
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name = 'phono3py'
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version = '2.0.0'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'https://atztogo.github.io/phono3py/'
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description = "phono3py calculates phonon-phonon interaction and related properties using the supercell approach."
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toolchain = {'name': 'intel', 'version': '2020a'}
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sources = [SOURCE_TAR_GZ]
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dependencies = [
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('Python', '3.8.2'),
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('phonopy', '2.11.0', versionsuffix),
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('ScaLAPACK', '2.1.0', '-gompi-2020a', True),
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]
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sanity_check_paths = {
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'files': ['bin/phono3py'],
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'dirs': ['lib/python%(pyshortver)s/site-packages'],
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}
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moduleclass = 'chem'
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