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new file: f/FFTW/FFTW-3.3.10-gompi-2021b-amd.eb new file: h/HyperQueue/HyperQueue-0.13.0.eb new file: o/OVITO/OVITO-3.7.11-GCCcore-11.3.0-pro.eb new file: t/Tensorflow/TensorFlow-2.10.0-fosscuda-2020b.eb new file: v/VASP/VASP-6.3.2-foss-2021b.eb new file: w/Wannier90/Wannier90-3.1.0-foss-2021b-serial.eb deleted: v/VASP/VASP-6.3.1-foss-2022a.eb
42 lines
1.3 KiB
Plaintext
42 lines
1.3 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'MakeCp'
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name = 'Wannier90'
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version = '3.1.0'
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versionsuffix = '-serial'
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homepage = 'http://www.wannier.org'
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description = """A tool for obtaining maximally-localised Wannier functions"""
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toolchain = {'name': 'foss', 'version': '2021b'}
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toolchainopts = {'usempi': True}
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github_account = 'wannier-developers'
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source_urls = [GITHUB_LOWER_SOURCE]
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sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}]
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patches = ['Wannier90_3x_ignore_makeinc.patch']
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checksums = [
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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'561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch
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]
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dependencies = [('FFTW', '3.3.10', '-amd')]
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buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" '
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buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" '
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# compile serial version for use with VASP per
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# https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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#buildopts += 'COMMS=mpi'
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files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')]
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sanity_check_paths = {
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'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'],
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'dirs': []
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}
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moduleclass = 'chem'
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