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modified: b/Boost/Boost-1.77.0-gompi-2021a.eb modified: c/CMake/CMake-3.16.2.eb new file: e/ELPA/ELPA-2019.11.001-intel-2021a.eb modified: e/ELPA/ELPA-2023.11.001-intel-2023b.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a.eb modified: i/IOTK/IOTK-1.2.2-intel-2020a.eb modified: j/Java/Java-1.8.0_221.eb modified: n/NVHPC/NVHPC-21.9.eb modified: n/netCDF-Fortran/netCDF-Fortran-4.5.2-intel-2020a.eb modified: n/netCDF/netCDF-4.7.3-intel-2020a.eb new file: p/PETSc/PETSc-3.21.2-foss-2022b.eb new file: p/petsc4py/petsc4py-3.21.2-foss-2022b.eb modified: q/QMCPACK/QMCPACK-3.14.0-foss-2021a-Python-3.9.5.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2020a-MaX.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023b-gpu.eb new file: s/SLEPc/SLEPc-3.21.1-foss-2022b.eb new file: s/slepc4py/slepc4py-3.21.1-foss-2022b.eb new file: s/sqsgenerator/sqsgenerator-0.3-conda.eb modified: s/sqsgenerator/sqsgenerator-0.3-foss-2023b-Python-3.11.5.eb new file: y/Yambo/Yambo-5.2.3-intel-2020a.eb
62 lines
2.1 KiB
Plaintext
62 lines
2.1 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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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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]
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#with_configure = True
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#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" '
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#configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" '
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#configopts += '--with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" '
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#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" '
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#configopts += '--with-hdf5-path=$EBROOTHDF5 '
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#configopts += '--with-libxc-path=$EBROOTLIBXC '
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#configopts += '--enable-iotk '
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#onfigopts += '--with-iotk-path=$EBROOTIOTK '
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#configopts += '--enable-dp --enable-memory-profile --disable-open-mp '
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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 && '
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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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