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new file: b/BLIS/BLIS-0.8.1_fix_dgemm-fpe-signalling-on-broadwell.patch new file: b/BLIS/BLIS-2.2-GCCcore-10.2.0.eb new file: b/BLIS/BLIS-2.2-amd_fix-undefined-reference-blist-abort.patch new file: b/BLIS/BLIS-3.0.1-GCCcore-10.2.0.eb new file: b/Biopython/Biopython-1.72-foss-2020b-Python-2.7.18.eb new file: c/Cordax/Cordax-1.0-Python-2.7.18.eb new file: d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb new file: d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb new file: d/Dakota/Dakota-6.15.0-fix_lapack_detection.patch new file: d/Dakota/Dakota-6.15.0-foss-2021b.eb new file: d/Dakota/Dakota-6.15.0-intel-2021b.eb new file: e/ELPA/ELPA-2020.11.001-fosscuda-2020b.eb new file: f/FoldX/FoldX-5.0.eb new file: f/Forge/Forge-21.1.3.eb new file: g/GROMACS/GROMACS-2018.8-fosscuda-2020b-PLUMED-2.5.6-switch.eb new file: g/GROMACS/GROMACS-2021.4-foss-2020b-PLUMED-2.7.3.eb new file: h/HDF5/HDF5-1.12.1-NVHPC-21.11.eb new file: h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb new file: h/HDF5/HDF5-1.12.1-iimpi-2021b.eb new file: h/HDF5/HDF5-1.12.1-intel-2021b-parallel.eb new file: h/HyperQueue/HyperQueue-0.8.0.eb new file: h/Hypre/Hypre-2.23.0-intel-2020b.eb new file: h/h5py/h5py-3.6.0-intel-2021b.eb new file: l/LAPACK/LAPACK-3.10.0-GCC-11.2.0.eb new file: l/libFLAME/libFLAME-5.2.0-GCCcore-10.2.0.eb new file: m/MaSuRCA/MaSuRCA-4.0.7-foss-2020a-Perl-5.30.2.eb new file: m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_mpipr.eb new file: m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_sockets.eb new file: n/nompi/nompi-2022a.eb new file: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb modified: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenCV/OpenCV-4.5.3-foss-2021a-CUDA-11.3.1-contrib.eb new file: o/OpenCV/OpenCV-4.5.5-foss-2021a-CUDA-11.4.1-contrib.eb new file: o/OpenMPI/OpenMPI-4.1.1-GCC-11.2.0.eb new file: o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0-Java-1.8.0_221.eb new file: o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0.eb modified: p/PETSc/PETSc-3.14.4-intel-2020b.eb modified: p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-patch.eb new file: p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-switch.eb new file: p/PLUMED/PLUMED-2.7.3-foss-2020b.eb modified: p/phonopy/phonopy-2.12.0-conda.eb modified: q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2021b-Python-3.9.6-lowopt.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-NVHPC-21.9.eb new file: r/rocm-cuda2hip/rocm-cuda2hip-4.3.1-gcccuda-2020b.eb new file: s/ScaLAPACK/ScaLAPACK-2.2-NVHPC-21.11.eb new file: t/Tango/Tango.eb new file: t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb new file: v/VASP/VASP-5.4.1-24Jun15-intel-2020b.eb new file: w/Waltz/Waltz.eb new file: y/Yambo/Yambo-5.0.4-intel-2020a.eb
52 lines
1.7 KiB
Plaintext
52 lines
1.7 KiB
Plaintext
name = 'PETSc'
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version = '3.14.4'
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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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'2fb431434b91e054cc3a176f7cb008951088243b5dcb3efc8eec8ce589a2658e', # petsc-3.14.4.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 '
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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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