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46 lines
1.3 KiB
Plaintext
46 lines
1.3 KiB
Plaintext
# IT4Innovations 2017
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name = 'CP2K'
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version = '5.1'
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versionsuffix = '-test'
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homepage = 'http://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'foss', 'version': '2017a'}
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toolchainopts = {'pic': True}
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sources = [SOURCELOWER_TAR_BZ2]
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source_urls = [SOURCEFORGE_SOURCE]
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patches = [
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'CP2K-2.4.0-fix_local_compile_date_lastsvn.patch',
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]
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# everything have to be with same toolchain!
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dependencies = [
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('Libint', '1.1.6', '', ('GCC', '6.3.0-2.27')),
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('libxc', '3.0.0', '', ('GCC', '6.3.0-2.27')),
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('libxsmm', '1.7.1', '', ('GCC', '6.3.0-2.27')),
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('libsmm', '2015-11-10', '', True),
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]
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builddependencies = [
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('flex', '2.6.4', '', True),
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('Bison', '3.0.4', '', True),
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]
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# don't use parallel make, results in local_compilation failure
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# because Fortran module files aren't created before they are needed
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#parallel = 1
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# regression test reports failures
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ignore_regtest_fails = True
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#plumed = True
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moduleclass = 'chem'
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