[PETSc] [package list]

PETSc/3.21.5-cpeGNU-24.03-OpenMP (PETSc-3.21.5-cpeGNU-24.03-OpenMP.eb)

Install with the EasyBuild-user module:

eb PETSc-3.21.5-cpeGNU-24.03-OpenMP.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider PETSc/3.21.5-cpeGNU-24.03-OpenMP.

EasyConfig:

# Based on EPCC recipe from https://github.com/ARCHER2-HPC/pe-scripts/blob/modules-2022-12/sh/petsc.sh
#DOC PETSc for CPU, compiled with the multi-threaded LibSci libraries (and using OpenMP where possible).
#DOC When using this version of PETSc, you'll have to ensure that `-fopenmp` is used when linking
#DOC to avoid linking both the single- and multi-threaded LibSci libraries.

easyblock = 'ConfigureMake'

local_Boost_version        = '1.83.0'
local_METIS_version        = '5.1.0'
local_ParMETIS_version     = '4.0.3'
local_SCOTCH_version       = '7.0.4'
local_MUMPS_version        = '5.6.1'
local_Hypre_version        = '2.31.0'
local_SuperLU_version      = '6.0.1'
local_SuperLU_DIST_version = '9.0.0'

local_PETSc_version = '3.21.5'

name =          'PETSc'
version =       local_PETSc_version
versionsuffix = '-OpenMP'

homepage = 'https://www.mcs.anl.gov/petsc'

whatis = ['Description: PETSc, the Portable, Extensible Toolkit for Scientific Computation']

description = """
PETSc, pronounced PET-see (the S is silent), is a suite of data structures and
routines for the scalable (parallel) solution of scientific applications modeled
by partial differential equations.
"""

toolchain = {'name': 'cpeGNU', 'version': '24.03'}
toolchainopts = {'openmp': True, 'usempi': True, 'openmp': True, 'pic': True}

source_urls = ['https://web.cels.anl.gov/projects/petsc/download/release-snapshots']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['4eb1ec04c1a8988bd524f71f8d7d980dc1853d5be8791c0f19f3c09eef71fdd2']

builddependencies = [
    ('buildtools',        '%(toolchain_version)s', '', True),
    ('craype-accel-host', EXTERNAL_MODULE),
]

dependencies = [
    ('cray-python',        EXTERNAL_MODULE),
    ('cray-hdf5-parallel', EXTERNAL_MODULE),
    ('Boost',              local_Boost_version),
    ('METIS',              local_METIS_version),
    ('ParMETIS',           local_ParMETIS_version),
    ('SCOTCH',             local_SCOTCH_version),
    ('MUMPS',              local_MUMPS_version,        '-OpenMP'),
    ('Hypre',              local_Hypre_version),
    ('SuperLU',            local_SuperLU_version,      '-OpenMP'),
    ('SuperLU_DIST',       local_SuperLU_DIST_version, '-OpenMP'),
]

configopts = ' '.join([
    '--PETSC_ARCH="$CRAY_CPU_TARGET"',
    '--known-has-attribute-aligned=1',
    '--known-mpi-int64_t=0',
    '--known-bits-per-byte=8',
    '--known-64-bit-blas-indices=0',
    '--known-sdot-returns-double=0',
    '--known-snrm2-returns-double=0',
    '--known-memcmp-ok=1',
    '--known-mpi-c-double-complex=1',
    '--known-mpi-long-double=1',
    '--known-mpi-shared-libraries=0',
    '--known-sizeof-MPI_Comm=4',
    '--known-sizeof-MPI_Fint=4',
    '--known-sizeof-char=1',
    '--known-sizeof-double=8',
    '--known-sizeof-float=4',
    '--known-sizeof-int=4',
    '--known-sizeof-long-long=8',
    '--known-sizeof-long=8',
    '--known-sizeof-short=2',
    '--known-sizeof-size_t=8',
    '--known-sizeof-void-p=8',
    '--with-ar=ar',
    '--with-batch=0',
    '--with-cc="$CC"',
    '--with-clib-autodetect=0',
    '--with-cxx="$CXX"',
    '--with-cxxlib-autodetect=0',
    '--with-fc="$FC"',
    '--with-fortran-datatypes=1',
    '--with-fortran-interfaces=1',
    '--with-fortran-bindings=1',
    '--with-fortranlib-autodetect=0',
    '--with-ranlib=ranlib',
    '--with-scalar-type=real',
    '--with-shared-ld=ar',
    '--with-etags=0',
    '--with-x=0',
    '--with-ssl=0',
    '--with-shared-libraries=1', 
    '--with-mpi-lib=[]',
    '--with-mpi-include=[]',
    '--with-mpiexec=srun',
    '--with-blas-lapack=1',
    '--with-superlu=1',
    '--with-superlu-dir="$EBROOTSUPERLU"',
    '--with-superlu_dist=1',
    '--with-superlu_dist-dir="$EBROOTSUPERLU_DIST"',
    '--with-parmetis=1',
    '--with-parmetis-dir="$EBROOTPARMETIS"',
    '--with-metis=1',
    '--with-metis-dir="$EBROOTMETIS"',
    '--with-hypre=1',
    '--with-scalapack=1',
    '--with-ptscotch=1',
    '--with-ptscotch-der="$EBROOTSCOTCH"',
    '--with-mumps=1',
    '--with-mumps-include="$EBROOTMUMPS/include"',
    '--with-mumps-lib="-L$EBROOTMUMPS/lib -lcmumps -ldmumps -lesmumps -lsmumps -lzmumps -lmumps_common -lptesmumps -lesmumps -lpord -lmpifort"',
    '--with-hdf5=1',
    '--with-cxx-dialect=C++11',
    '--CFLAGS="-O3 -ffast-math -fopenmp"',
    '--FFLAGS="-O3 -ffast-math -fopenmp -fallow-argument-mismatch"',
    '--LDFLAGS="-fopenmp -Wl,--allow-multiple-definition"',
    '--LIBS="-lgfortran -lgcc -lstdc++"',
])

# This is for checking if linking against the library is correct
runtest = 'check_build MPIEXEC=exec V=1'

sanity_check_paths = {
    'files': ['lib/libpetsc.%s' % SHLIB_EXT],
    'dirs': ['lib/pkgconfig', 'lib/petsc/bin'],
}

moduleclass = 'numlib'

[PETSc] [package list]