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new file: s/Siesta/Siesta-4.1-b5-intel-2020b.eb deleted: s/Siesta/Siesta-4.1.5-intel-2020b.eb
32 lines
942 B
Plaintext
32 lines
942 B
Plaintext
# IT4Innovations
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# LK 2021
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name = 'Siesta'
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version = '4.1-b4'
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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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local_vl = version.split('-')
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sources = [SOURCELOWER_TAR_GZ]
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source_urls = ['https://launchpad.net/siesta/%s/%%(version)s/+download' % local_vl[0]]
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checksums = ['19fa19a23adefb9741a436c6b5dbbdc0f57fb66876883f8f9f6695dfe7574fe3']
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dependencies = [('netCDF-Fortran', '4.5.3')]
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#runtest = 'check'
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parallel = 24
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moduleclass = 'phys'
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