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49 lines
1.3 KiB
Plaintext
49 lines
1.3 KiB
Plaintext
# contributed by Luca Marsella (CSCS)
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name = 'CP2K'
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version = "3.0"
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cudaversion = '7.0'
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versionsuffix = '-cuda-%s' % cudaversion
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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': 'CrayGNU', 'version': '2015.11'}
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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-2.6.0-ifort-compiler-bug-fix.patch',
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'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
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]
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dependencies = [
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('Libint', '1.1.4'),
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('libxc', '2.2.2'),
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]
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builddependencies = [
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('cudatoolkit/7.0.28-1.0502.10742.5.1', EXTERNAL_MODULE),
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('fftw/3.3.4.3', EXTERNAL_MODULE),
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('flex', '2.5.39'),
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('Bison', '3.0.2'),
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]
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# don't use parallel make, results in 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
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runtest = False
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# regression test reports failures
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#ignore_regtest_fails = True
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# build type
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type = 'psmp'
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moduleclass = 'chem'
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