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Merge pull request #11670 from boegel/20201111102817_new_pr_CP2K71
{chem}[intel/2020b] CP2K v7.1
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name = 'CP2K' | ||
version = '7.1' | ||
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homepage = 'https://www.cp2k.org/' | ||
description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular | ||
simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different | ||
methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and | ||
classical pair and many-body potentials. """ | ||
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toolchain = {'name': 'intel', 'version': '2020b'} | ||
toolchainopts = {'pic': True} | ||
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/'] | ||
sources = [SOURCELOWER_TAR_BZ2] | ||
checksums = ['ccd711a09a426145440e666310dd01cc5772ab103493c4ae6a3470898cd0addb'] | ||
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dependencies = [ | ||
('Libint', '2.6.0', '-lmax-6-cp2k'), | ||
('libxc', '4.3.4'), | ||
('libxsmm', '1.16.1'), | ||
('FFTW', '3.3.8'), | ||
('PLUMED', '2.6.2'), | ||
] | ||
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builddependencies = [ | ||
('flex', '2.6.4'), | ||
('Bison', '3.7.1'), | ||
] | ||
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# regression test reports handful of failures, | ||
# we're assuming those are OK to ignore... | ||
ignore_regtest_fails = True | ||
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moduleclass = 'chem' |