mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
abe0e4a429
new file: g/GPAW/GPAW-20.1.0-intel-2020a-Py-3.7.eb new file: l/LAMMPS/LAMMPS-20200505-intel-2020a.eb
42 lines
1.2 KiB
Plaintext
42 lines
1.2 KiB
Plaintext
# IT4Innovations 2020
|
|
|
|
name = 'CP2K'
|
|
version = '7.1'
|
|
|
|
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': 'intel', 'version': '2020a'}
|
|
toolchainopts = {'pic': True}
|
|
|
|
source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
|
|
sources = [SOURCELOWER_TAR_BZ2]
|
|
#patches = [
|
|
# 'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
|
|
#]
|
|
|
|
dependencies = [
|
|
('Libint', '1.1.6'),
|
|
('libxc', '4.3.4'),
|
|
('libxsmm', '1.8.3'),
|
|
('FFTW', '3.3.8'),
|
|
('PLUMED', '2.4.0'),
|
|
]
|
|
|
|
builddependencies = [
|
|
('flex', '2.6.4', '', True),
|
|
('Bison', '3.0.5', '', True),
|
|
]
|
|
|
|
# values to use here are +1 those used for building Libint
|
|
# see https://github.com/cp2k/cp2k/blob/master/cp2k/tools/hfx_tools/libint_tools/README_LIBINT
|
|
extradflags = "-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"
|
|
|
|
# regression test reports failures
|
|
ignore_regtest_fails = True
|
|
|
|
moduleclass = 'chem'
|