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new file: a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb new file: c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb new file: d/DFTB+/DFTB+-23.1-intel-2022a.eb new file: d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb new file: e/ELPA/ELPA-2022.05.001-intel-2022b.eb new file: e/ELSI/ELSI-2.9.1-intel-2022a.eb new file: h/HDF5/HDF5-1.10.3-foss-2022b.eb new file: h/HDF5/HDF5-1.10.3.patch new file: m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb new file: m/medfile/medfile-4.1.1-foss-2021b.eb new file: m/medfile/medfile-4.1.1-foss-2022b.eb new file: o/ORCA/ORCA-5.0.3-foss-2022a.eb new file: o/ORCA/ORCA-5.0.3-foss-2022b.eb new file: o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb new file: o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb new file: p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb new file: p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb new file: p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb new file: s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb new file: t/tblite/tblite-0.3.0-intel-2022a.eb new file: t/tblite/tblite-0.3.0-intel-2022b.eb new file: x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb
40 lines
1.2 KiB
Plaintext
40 lines
1.2 KiB
Plaintext
# IT4Innovations
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# LK 2023
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name = 'ELSI'
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version = '2.9.1'
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homepage = 'https://wordpress.elsi-interchange.org/'
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description = """ELSI provides and enhances scalable, open-source software library solutions for
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electronic structure calculations in materials science, condensed matter physics, chemistry, and many other fields.
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ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory.
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The ELSI infrastructure should also be useful for other challenging eigenvalue problems.
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"""
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toolchain = {'name': 'intel', 'version': '2022a'}
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toolchainopts = {'usempi': True, 'pic': True}
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source_urls = ['https://wordpress.elsi-interchange.org/wp-content/uploads/2022/05/']
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sources = ['elsi_interface-v%(version)s.tar.gz']
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checksums = ['ad3dc163159a79f7a83f360265f2446920c151ecce9c294136e630fe424f1d29']
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.8.2'),
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('CMake', '3.24.3'),
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]
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dependencies = [
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('ELPA', '2022.05.001'),
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# ('SLEPc', '3.13.3'),
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]
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configopts = '-DENABLE_BSEPACK=ON -DCMAKE_C_COMPILER="$CC" -DCMAKE_CXX_COMPILER="$CXX" -DCMAKE_Fortran_COMPILER="$F90" '
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# SLEPc and internal PEXSI can't coexist due to conflicting dependencies
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build_internal_pexsi = False
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#runtest = True
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moduleclass = 'math'
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