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new file: a/ANSYS/ANSYS-2023R2-intel-2022.12-alamerini.eb new file: c/cuTENSOR/cuTENSOR-2.0.0.7-CUDA-12.2.0.eb new file: n/NWChem/NWChem-7.2.2-intel-2020a-Python-3.8.2-karolina.eb new file: n/NWChem/NWChem-7.2.2-intel-2022a.eb new file: o/OpenMPI/OpenMPI-4.1.4-GCC-10.2.0-CUDA-11.7.0.eb new file: o/openPMD-api/openPMD-api-0.15.2-gompi-2020b.eb new file: p/pkgconf/pkgconf-1.8.0-GCCcore-10.2.0.eb new file: p/pkgconfig/pkgconf-1.8.0-GCCcore-10.2.0.eb new file: s/Smilei/Smilei-5.0-intel-2020b-CUDA-12.2.0.eb new file: s/Smilei/Smilei-5.0-intel-2020b.eb new file: u/UCC/UCC-1.1.0-GCCcore-10.2.0.eb new file: u/UCX-CUDA/UCX-CUDA-1.12.1-GCCcore-10.2.0-CUDA-11.7.0.eb new file: u/UCX/UCX-1.12.1-GCCcore-10.2.0.eb
64 lines
2.6 KiB
Plaintext
64 lines
2.6 KiB
Plaintext
# IT4Innovations
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# LK 2023
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# rucni kompilace - viz https://github.com/nwchemgit/nwchem/blob/master/INSTALL
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# src/:
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# sed -i "s|-xHost|-core-avx2|g" config/makefile-legacy.h
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# sed -i "s|-xHost|-core-avx2|g" config/makefile.h
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# make nwchem_config NWCHEM_MODULES="all python"
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# make USE_INTERNALBLAS=y USE_MPI=y
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#
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# zkopirovat data:
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# cp bin/nwchem -> bin slozka
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# cp -r src/basis/libraries -> data slozka
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# cp -r src/data/* -> data slozka
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# cp -r src/nwpw/libraryps -> data slozka
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# eb NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb --module-only
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name = 'NWChem'
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version = '7.0.2'
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versionsuffix = '-Python-%(pyver)s-karolina'
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homepage = 'http://www.nwchem-sw.org'
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description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
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their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
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parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
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NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
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combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
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and relativity."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'i8': True, 'optarch':'march=core-avx2'}
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source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
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sources = ['v%(version)s-release.tar.gz']
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patches = [
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'NWChem_fix-date.patch',
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# 'NWChem-7.0.0_external-ga-peigs-flag.patch',
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]
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dependencies = [
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# ('GlobalArrays', '5.7.2'),
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('Python', '3.8.2', '-GCCcore-9.3.0', True),
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('OpenMPI', '4.1.1', '-GCC-10.3.0', True)
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]
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preconfigopts = ' export NWCHEM_TOP=%(builddir)s/nwchem-%(version)s-release && '
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preconfigopts += ' touch $NWCHEM_TOP/src/config/nwchem_config.h && '
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preconfigopts += ' sed -i "s|-xHost|-core-avx2|g" $NWCHEM_TOP/src/config/makefile-legacy.h && '
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preconfigopts += 'sed -i "s|-xHost|-core-avx2|g" $NWCHEM_TOP/src/config/makefile.h && '
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preconfigopts += ' make -C "/home/opr0019/.local/easybuild/build/NWChem/7.0.2/intel-2020a-Python-3.8.2/nwchem-7.0.2-release/src" nwchem_config NWCHEM_MODULES="all python" && '
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configopts = ' USE_INTERNALBLAS=yes USE_MPI=yes '
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buildopts = ' USE_INTERNALBLAS=yes USE_MPI=yes '
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modules = 'all python'
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moduleclass = 'chem'
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# rucni kompilace
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# src/:
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# sed -i "s|-xHost|-core-avx2|g" config/makefile-legacy.h
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# sed -i "s|-xHost|-core-avx2|g" config/makefile.h
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# make nwchem_config NWCHEM_MODULES="all python"
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# make USE_INTERNALBLAS=y USE_MPI=y
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