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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
61 lines
2.1 KiB
Plaintext
61 lines
2.1 KiB
Plaintext
##
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# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
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#
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# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de>, Alan O'Cais <a.ocais@fz-juelich.de>
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# License:: MIT/GPL
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#
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##
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name = 'ELPA'
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version = '2023.11.001'
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homepage = 'https://elpa.mpcdf.mpg.de/'
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description = """Eigenvalue SoLvers for Petaflop-Applications."""
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toolchain = {'name': 'intel', 'version': '2023b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True}
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source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%(version)s/']
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sources = ['elpa-new_release_%(version)s.tar.gz']
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patches = [
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'%(name)s-2023.05.001_fix_hardcoded_perl_path.patch',
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'%(name)s-2023.05.001_fix_AVX512_support.patch',
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]
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checksums = [
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{'%(namelower)s-new_release_%(version)s.tar.gz':
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'b8dd04e238dac23c1e910e8862370b1779b239eae4b871c9966bee578d40c750'},
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{'%(name)s-2023.05.001_fix_hardcoded_perl_path.patch':
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'0548105065777a2ed07dde306636251c4f96e555a801647564de37d1ddd7b0b5'},
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{'%(name)s-2023.05.001_fix_AVX512_support.patch':
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'ecf08b64fe1da432a218040fa45d4ecfbb3269d58cb018b12da5a2d854bf96be'},
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]
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builddependencies = [
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('Autotools', '20220317'),
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# remove_xcompiler script requires 'python' command,
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('Python', '3.11.5'),
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('Perl', '5.38.0'),
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]
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preconfigopts = './autogen.sh && '
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preconfigopts += 'export LDFLAGS="-lm $LDFLAGS" && '
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preconfigopts += 'autoreconf && '
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# If the build is running in a batch job, make sure Intel libmpi does
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# not try to use Slurm to run the MPI_THREAD test code that ELPA's
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# configure is running without "mpirun".
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preconfigopts += 'unset SLURM_JOBID && unset SLURM_NODELIST && unset I_MPI_PMI_LIBRARY && '
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configopts = '--without-threading-support-check-during-build '
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# When building in parallel, the file test_setup_mpi.mod is sometimes
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# used before it is built, leading to an error. This must be a bug in
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# the makefile affecting parallel builds.
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maxparallel = 1
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moduleclass = 'math'
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