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new file: a/Amber/Amber-20-foss-2020b.eb new file: a/Amber/Amber-20.11-foss-2020b-AmberTools-21.3.eb new file: l/LAMMPS/LAMMPS-20201029-intel-2020a.eb modified: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: p/phono3py/phono3py-2.0.0-conda.eb new file: p/phonopy/phonopy-2.11.0-conda.eb deleted: a/AOCC/AOCC-2.1.0-GCCcore-10.2.0.eb deleted: p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb
28 lines
511 B
Plaintext
28 lines
511 B
Plaintext
# IT4Innovations 2021
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# JK
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easyblock = "Conda"
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name = 'phono3py'
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version = '2.0.0'
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versionsuffix = '-conda'
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homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
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description = """This software calculates phonon-phonon interaction related properties"""
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toolchain = SYSTEM
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dependencies = [
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('Anaconda3', '2021.05'),
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]
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requirements = "%(namelower)s"
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channels = ['atztogo']
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sanity_check_paths = {
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'files': ['bin/phono3py', 'bin/phonopy'],
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'dirs': ['bin', 'lib']
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}
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moduleclass = 'phys'
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