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new file: f/FFTW/FFTW-3.3.8-iccifort-2020.4.304.eb new file: g/GSL/GSL-2.6-iccifort-2020.4.304.eb new file: g/GlobalArrays/GlobalArrays-5.8-intel-2020b.eb new file: h/hipify-clang/hipify-clang-4.2.0-gcccuda-2020b.eb new file: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb modified: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb new file: o/OpenMolcas/OpenMolcas-21.06-intel-2020b-Python-3.8.6.eb new file: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-VASPsol-karolina.eb
64 lines
2.6 KiB
Plaintext
64 lines
2.6 KiB
Plaintext
# IT4Innovations 2021
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# JK
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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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