mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-16 03:38:05 +01:00
77339d5fa6
modified: c/CP2K/CP2K-5.1-intel-2017a-test.eb new file: c/CP2K/CP2K-5.1.eb new file: c/cURL/cURL-7.56.1.eb new file: e/ELPA/ELPA-2017.05.002-foss-2017a.eb new file: e/expat/expat-2.2.5.eb new file: g/git/git-2.14.1-GCC-7.1.0-2.28.eb new file: g/gzip/gzip-1.8.eb modified: l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb new file: t/tmux/tmux-2.6.eb deleted: c/CP2K/CP2K-5.1-intel-2017a-test2.eb
46 lines
1.3 KiB
Plaintext
46 lines
1.3 KiB
Plaintext
# IT4Innovations 2017
|
|
|
|
name = 'CP2K'
|
|
version = '5.1'
|
|
versionsuffix = '-test'
|
|
|
|
homepage = 'http://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. """
|
|
|
|
toolchain = {'name': 'foss', 'version': '2017a'}
|
|
toolchainopts = {'pic': True}
|
|
|
|
sources = [SOURCELOWER_TAR_BZ2]
|
|
source_urls = [SOURCEFORGE_SOURCE]
|
|
|
|
patches = [
|
|
'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
|
|
]
|
|
|
|
# everything have to be with same toolchain!
|
|
dependencies = [
|
|
('Libint', '1.1.6', '', ('GCC', '6.3.0-2.27')),
|
|
('libxc', '3.0.0', '', ('GCC', '6.3.0-2.27')),
|
|
('libxsmm', '1.7.1', '', ('GCC', '6.3.0-2.27')),
|
|
('libsmm', '2015-11-10', '', True),
|
|
]
|
|
|
|
builddependencies = [
|
|
('flex', '2.6.4', '', True),
|
|
('Bison', '3.0.4', '', True),
|
|
]
|
|
|
|
# don't use parallel make, results in compilation failure
|
|
# because Fortran module files aren't created before they are needed
|
|
#parallel = 1
|
|
|
|
# regression test reports failures
|
|
ignore_regtest_fails = True
|
|
|
|
#plumed = True
|
|
|
|
moduleclass = 'chem'
|