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new file: c/CP2K/CP2K-8.2-foss-2020b.eb new file: c/CP2K/CP2K-8.2-intel-2020b.eb modified: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb new file: g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb modified: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.2.eb new file: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.3.eb new file: i/intel-compilers/intel-compilers-2021.4.0.eb new file: l/Libint/Libint-2.6.0-GCC-10.2.0-lmax-6-cp2k.eb new file: l/libxc/libxc-5.1.3-GCC-10.2.0.eb modified: n/NVHPC/NVHPC-21.11.eb new file: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1.eb new file: p/PETSc/PETSc-3.16.2-intel-2020b.eb new file: p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb new file: p/phonopy/phonopy-2.12.0-conda.eb new file: u/UCX/UCX-1.11.2-GCCcore-11.2.0.eb new file: u/UCX/UCX-1.11.2-NVHPC-21.11-CUDA-11.4.1.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb
56 lines
1.8 KiB
Plaintext
56 lines
1.8 KiB
Plaintext
# IT4Innovations
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# LK
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name = 'PETSc'
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version = '3.16.2'
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homepage = 'https://www.mcs.anl.gov/petsc'
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description = """PETSc, pronounced PET-see (the S is silent), is a suite of data structures and routines for the
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scalable (parallel) solution of scientific applications modeled by partial differential equations."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
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else:
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toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
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source_urls = [
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'https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/',
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'ftp://ftp.mcs.anl.gov/pub/petsc/release-snapshots/',
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]
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sources = [SOURCELOWER_TAR_GZ]
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patches = [
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'PETSc_ranlib-fix.patch',
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]
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checksums = [
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'6151e438463c63ac0a2f9a7aae75e100', # petsc-3.16.2.tar.gz
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'64cf9d5008d5e92117e65bdec5316d991b6a6b8c8ecf7ea46eb790a498266297', # PETSc_ranlib-fix.patch
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]
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builddependencies = [('CMake', '3.18.4')]
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dependencies = [
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'),
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('Boost', '1.74.0'),
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# ('METIS', '5.1.0'),
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# ('SCOTCH', '6.1.0'),
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# ('MUMPS', '5.3.5', '-metis'),
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# ('SuiteSparse', '5.8.1', '-METIS-5.1.0'),
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# ('Hypre', '2.20.0'),
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]
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# enabling --with-mpi4py seems to be totally broken, leads to make errors like:
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# No rule to make target 'mpi4py-build'
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configopts = '--LIBS="$LIBS -lrt" --with-mpi4py=0 --with-fortran=1 --download-scalapack '
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configopts += '--download-parmetis --download-metis --download-mumps=yes --download-hypre'
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shared_libs = 1
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# only required when building PETSc in a SLURM job environment
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# configopts += '--with-batch=1 --known-mpi-shared-libraries=1 --known-64-bit-blas-indices=0 '
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# prebuildopts = "srun ./conftest-arch-linux2-c-opt && ./reconfigure-arch-linux2-c-opt.py && "
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moduleclass = 'numlib'
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