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new file: d/DFT-D4/DFT-D4-3.6.0-intel-2022b-Python-3.10.8.eb modified: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb modified: d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb new file: f/Forge/Forge-23.0.2.eb new file: l/LAPACK/LAPACK-3.10.0-GCC-12.2.0.eb modified: p/PyTorch/PyTorch-1.11.0-fosscuda-2020b.eb modified: v/VASP/VASP-6.2.0-intel-2020b.eb new file: v/VASP/VASP-6.4.2-intel-2022b-DFT-D4.eb new file: w/Wannier90/Wannier90-3.1.0-intel-2022b-serial.eb
40 lines
1.2 KiB
Plaintext
40 lines
1.2 KiB
Plaintext
# IT4Innovations
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# LK 2023
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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': 'intel', 'version': '2022b'}
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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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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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