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48 lines
1.8 KiB
Plaintext
48 lines
1.8 KiB
Plaintext
# IT4Innovations
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# LK 2024
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name = 'ELPA'
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version = '2023.11.001'
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homepage = 'https://elpa.mpcdf.mpg.de/'
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description = """Eigenvalue SoLvers for Petaflop-Applications."""
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toolchain = {'name': 'intel', 'version': '2023b'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%(version)s/']
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sources = ['elpa-new_release_%(version)s.tar.gz']
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patches = [
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'%(name)s-2023.05.001_fix_hardcoded_perl_path.patch',
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'%(name)s-2023.05.001_fix_AVX512_support.patch',
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]
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checksums = [
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{'%(namelower)s-new_release_%(version)s.tar.gz':
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'b8dd04e238dac23c1e910e8862370b1779b239eae4b871c9966bee578d40c750'},
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{'%(name)s-2023.05.001_fix_hardcoded_perl_path.patch':
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'0548105065777a2ed07dde306636251c4f96e555a801647564de37d1ddd7b0b5'},
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{'%(name)s-2023.05.001_fix_AVX512_support.patch':
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'ecf08b64fe1da432a218040fa45d4ecfbb3269d58cb018b12da5a2d854bf96be'},
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]
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builddependencies = [
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('Autotools', '20220317'),
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# remove_xcompiler script requires 'python' command,
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('Python', '3.11.5'),
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('Perl', '5.38.0'),
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]
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preconfigopts = './autogen.sh && '
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preconfigopts += 'export LDFLAGS="-lm $LDFLAGS" && '
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preconfigopts += 'autoreconf && '
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preconfigopts = "export FC='mpiifort' && "
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preconfigopts += "export CC='mpicc' && "
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preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && '
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preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && '
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preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && '
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preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && '
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maxparallel = 1
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moduleclass = 'math'
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