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60a06b0b40
modified: l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-kokkos.eb new file: l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb new file: l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb modified: m/METIS/METIS-5.1.0-intel-2020a.eb modified: p/PETSc/PETSc-3.12.4-intel-2020a.eb modified: s/SCOTCH/SCOTCH-6.0.9-intel-2020a.eb modified: s/SLEPc/SLEPc-3.13.3-intel-2020a.eb new file: y/Yambo/Yambo-5.2.3-intel-2020a-SLEPc.eb
52 lines
1.7 KiB
Plaintext
52 lines
1.7 KiB
Plaintext
# IT4Innovations
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# LK 2024
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easyblock = 'MakeCp'
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name = 'Yambo'
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version = '5.2.3'
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versionsuffix = '-SLEPc'
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homepage = 'http://www.yambo-code.org'
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description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.
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Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/yambo-code/yambo/archive/refs/tags/']
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sources = ['%(version)s.tar.gz']
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checksums = [
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'a6168d1fa820af857ac51217bd6ad26dda4cc89c07e035bd7dc230038ae1ab9c', # 5.2.3
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]
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dependencies = [
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('netCDF-Fortran', '4.5.2'),
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('libxc', '5.1.5'),
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('IOTK', '1.2.2'),
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('SLEPc', '3.12.2')
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]
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prebuildopts = './configure --build=x86_64-pc-linux-gnu --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp --enable-slepc --with-slepc=$EBROOTSLEPC && '
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buildopts = 'all'
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parallel = 1
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files_to_copy = [
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(['bin/*'], 'bin'),
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(['lib/*.a'], 'lib'),
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(['include/*'], 'include'),
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]
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sanity_check_paths = {
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'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']],
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'dirs': []
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}
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moduleclass = 'phys'
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