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new file: c/CP2K/CP2K-7.1-intel-2017c.eb new file: c/CP2K/CP2K-7.1-intel-2020a.eb new file: g/GSL/GSL-2.5-intel-2020a.eb new file: h/HTSlib/HTSlib-1.9-intel-2020a.eb new file: l/Libint/Libint-1.1.6-intel-2020a.eb new file: l/libxsmm/libxsmm-1.8.3-intel-2020a.eb modified: m/mpi4py/mpi4py-3.0.0-Py-2.7.eb new file: p/PLUMED/PLUMED-2.4.2-intel-2020a.eb modified: p/Platypus/Platypus-20170509-Py-2.7.eb deleted: c/CP2K/CP2K-5.1.eb
44 lines
1.3 KiB
Plaintext
44 lines
1.3 KiB
Plaintext
# IT4Innovations 2020
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name = 'CP2K'
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version = '7.1'
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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': 'intel', 'version': '2017c'}
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toolchainopts = {'pic': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
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sources = [SOURCELOWER_TAR_BZ2]
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#patches = [
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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', '1.1.6'),
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# ('libxc', '4.3.4'),
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('libxsmm', '1.8.3'),
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('FFTW', '3.3.8'),
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('PLUMED', '2.4.2'),
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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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# values to use here are +1 those used for building Libint
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# see https://github.com/cp2k/cp2k/blob/master/cp2k/tools/hfx_tools/libint_tools/README_LIBINT
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extradflags = "-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"
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# regression test reports failures
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ignore_regtest_fails = True
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parallel = 1
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moduleclass = 'chem'
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