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new file: e/ELSI/ELSI-2.5.0-intel-2020b.eb new file: f/FFTW/FFTW-3.3.8-gompi-2020a-amd.eb new file: l/libGridXC/libGridXC-0.8.5-iimpi-2020b.eb new file: l/libPSML/libPSML-1.1.8-iccifort-2020.4.304.eb new file: l/libxc/libxc-4.3.4-intel-2020b.eb new file: p/PETSc/PETSc-3.12.4-intel-2020b.eb new file: s/SLEPc/SLEPc-3.13.3-intel-2020a-Python-3.8.6.eb new file: s/Siesta/Siesta-4.1-Max-1.2.0-intel-2020b.eb new file: s/Siesta/Siesta-4.1-b5-intel-2020b-test.eb new file: t/TotalView/TotalView-2021.2.14.eb new file: x/xmlf90/xmlf90-1.5.4-iccifort-2020.4.304.eb
37 lines
1.1 KiB
Plaintext
37 lines
1.1 KiB
Plaintext
# IT4Innovations
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#LK 2021
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name = 'Siesta'
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version = '4.1-b5'
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versionsuffix = '-test'
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homepage = 'http://departments.icmab.es/leem/siesta'
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description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
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structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
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# AMD/intel cpu
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toolchain = {'name': 'intel', 'version': '2020b'}
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#toolchainopts = {'usempi': True}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
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else:
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toolchainopts = {'usempi': True}
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source_urls = ['https://gitlab.com/siesta-project/siesta/-/archive/v4.1.5/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['4a93b31e58ba036f33333ef88ff4df31']
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dependencies = [('netCDF-Fortran', '4.5.3')]
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#runtest = 'check'
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#preconfigopts = 'export CXXFLAGS="-O3 -fPIC -march=core-avx2" && '
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#preconfigopts += 'export CFLAGS="-O3 -fPIC -march=core-avx2" && '
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#preconfigopts += 'export OPTFLAGS="-O3 -march=core-avx2 -ip" && '
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#preconfigopts += 'export FCFLAGS="-O3 -fPIC -march=core-avx2" && '
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parallel=24
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moduleclass = 'phys'
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