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new file: g/GDAL/GDAL-3.3.1-foss-2021a.eb new file: g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb new file: g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb new file: j/JUBE/JUBE-2.4.1.eb new file: o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb new file: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb new file: s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb new file: s/spirit/spirit-2.1.1-CUDA-10.2.89.eb new file: t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb new file: u/UCX/: new file: u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb modified: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-m4.patch new file: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb new file: y/Yambo/Yambo-5.0.3-intel-2020a.eb
55 lines
1.9 KiB
Plaintext
55 lines
1.9 KiB
Plaintext
# IT4Innovations 2021
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# LK
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easyblock = 'MakeCp'
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name = 'Yambo'
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version = '5.0.3'
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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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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/yambo-code/yambo/archive']
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sources = ["%(version)s.tar.gz"]
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dependencies = [
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('netCDF-Fortran', '4.5.2'),
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('libxc', '2.2.3'),
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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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