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new file: d/DL_MG/DL_MG-3.0.0-intel-2021b-disable-openmp.patch new file: d/DL_MG/DL_MG-3.0.0-intel-2021b.eb new file: i/iimpi/iimpi-2021b-VASP-SCPC.eb new file: p/PSPFFT/PSPFFT-1.0-intel-2021b.eb new file: p/PSPFFT/pspfft-1.0-intel-2021b-makefile-setup.patch new file: p/phonopy/phonopy-2.15.1-conda.eb new file: v/VASP/VASP-6.3.2-intel-2021b-SCPC.eb deleted: p/phonopy/phonopy-2.15.0-conda.eb
28 lines
546 B
Plaintext
28 lines
546 B
Plaintext
# IT4Innovations 2021
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# JK
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easyblock = "Conda"
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name = 'phonopy'
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version = '2.15.1'
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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 numpy scipy h5py pyyaml matplotlib-base spglib"
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channels = ['conda-forge']
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sanity_check_paths = {
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'files': ['bin/phonopy'],
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'dirs': ['bin', 'lib']
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}
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moduleclass = 'phys'
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