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new file: e/ELPA/ELPA-2020.11.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELPA/ELPA-2022.05.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELPA/ELPA-2023.05.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELSI/ELSI-2.11.0-foss-2023a-PEXSI-ELPA-2020.11.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELSI/ELSI-2.11.0-foss-2023a-PEXSI-ELPA-2022.05.001-foss-2023a-CUDA-12.1.1.eb new file: e/ELSI/ELSI-2.11.0-foss-2023a-PEXSI-ELPA-2023.05.001-foss-2023a-CUDA-12.1.1.eb new file: s/ScalapackFx/ScalapackFx-1.2-foss-2023a.eb
53 lines
1.8 KiB
Plaintext
53 lines
1.8 KiB
Plaintext
# IT4Innovations
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# PH 2024
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name = 'ELSI'
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version = '2.11.0'
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versionsuffix = '-PEXSI-ELPA-2023.05.001-foss-2023a-CUDA-12.1.1'
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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': 'foss', 'version': '2023a'}
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toolchainopts = {'usempi': True, 'pic': True, 'cstd': 'c++11', 'extra_fflags': '-fallow-argument-mismatch'}
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source_urls = ['https://gitlab.com/elsi_project/elsi_interface/-/archive/v2.11.0/']
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sources = ['elsi_interface-v%(version)s.tar.gz']
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patches = [
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'ELSI-2.11.0_bison_3.8_compat.patch',
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]
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checksums = [
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{'elsi_interface-v2.11.0.tar.gz': '2e6929827ed9c99a32381ed9da40482e862c28608d59d4f27db7dcbcaed1520d'},
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{'ELSI-2.11.0_bison_3.8_compat.patch': 'a1284f5c0f442129610aa0fb463cc2b54450e3511a2fd6c871fadc21a16e9504'},
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]
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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', '3.26.3'),
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]
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dependencies = [
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('ELPA', '2023.05.001','-CUDA-12.1.1'),
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('NTPoly', '3.1.0'),
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]
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abs_path_compilers = True
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build_internal_pexsi = True
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configopts = '-DENABLE_BSEPACK=ON '
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configopts += '-DUSE_GPU_CUDA=ON '
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configopts += '-DCMAKE_CUDA_COMPILER=nvcc -DCMAKE_CUDA_FLAGS="-arch=sm_80"'
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# Tests use 4 MPI ranks, they require a minimum of 4 cores
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# Map each MPI process to a single CPU core to avoid tests fails
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pretestopts = "export OMPI_MCA_rmaps_base_mapping_policy=slot:PE=1 && "
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runtest = True
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moduleclass = 'math'
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