mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
modified: b/Boost/Boost-1.63.0-intel-2017a-Python-2.7.13.eb
modified: o/OpenMPI/OpenMPI-2.0.1-iccifort-2017.1.132-GCC-6.3.0-2.27.eb modified: p/Python/Python-2.7.11-intel-2017a.eb deleted: c/CP2K/CP2K-7.1-intel-2020a.eb
This commit is contained in:
parent
0712d24af4
commit
49d03a39bd
@ -19,8 +19,8 @@ dependencies = [
|
||||
('Python', pythonversion, '', True)
|
||||
]
|
||||
|
||||
configopts = '--with-python=$EBROOTPYTHON/bin/python'
|
||||
buildopts = '-fPIC &&'
|
||||
configopts = '--with-python=$EBROOTPYTHON/bin/python '
|
||||
#buildopts = '-fPIC && '
|
||||
|
||||
# also build boost_mpi
|
||||
boost_mpi = True
|
||||
|
@ -1,41 +0,0 @@
|
||||
# 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'
|
@ -18,7 +18,7 @@ source_urls = [
|
||||
|
||||
dependencies = [
|
||||
('hwloc', '1.11.7', '', ('GCC', '6.3.0-2.27')),
|
||||
('Java', '1.8.0_112', '', True),
|
||||
# ('Java', '1.8.0_112', '', True),
|
||||
]
|
||||
|
||||
configopts = '--with-threads=posix --enable-shared --enable-mpi-thread-multiple --with-verbs '
|
||||
@ -28,8 +28,8 @@ configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
|
||||
# statically link local_component, don't do dynamic loading
|
||||
# configopts += '--disable-dlopen ' # dont disable dlopen!
|
||||
# https://github.com/open-mpi/ompi/issues/3630
|
||||
configopts += '--with-tm=/opt/pbs/default ' # Enable PBS
|
||||
configopts += '--enable-mpi-java ' # Java support RT#4090
|
||||
configopts += '--with-tm=/opt/pbs ' # Enable PBS
|
||||
#configopts += '--enable-mpi-java ' # Java support RT#4090
|
||||
|
||||
# for PBS Pro 13
|
||||
preconfigopts = 'export LIBS="-ldl" && '
|
||||
|
@ -83,12 +83,6 @@ exts_list = [
|
||||
('ecdsa', '0.13', {
|
||||
'source_urls': ['https://pypi.python.org/packages/source/e/ecdsa/'],
|
||||
}),
|
||||
('cryptography', '1.4', {
|
||||
'source_urls': ['https://pypi.python.org/packages/source/c/cryptography/'],
|
||||
}),
|
||||
('paramiko', '2.0.1', {
|
||||
'source_urls': ['https://pypi.python.org/packages/source/p/paramiko/'],
|
||||
}),
|
||||
('pyparsing', '2.1.5', {
|
||||
'source_urls': ['https://pypi.python.org/packages/source/p/pyparsing/'],
|
||||
}),
|
||||
@ -107,10 +101,6 @@ exts_list = [
|
||||
('pytz', '2016.4', {
|
||||
'source_urls': ['https://pypi.python.org/packages/source/p/pytz'],
|
||||
}),
|
||||
('enum34', '1.1.6', {
|
||||
'modulename': 'enum',
|
||||
'source_urls': ['https://pypi.python.org/packages/source/e/enum34'],
|
||||
}),
|
||||
('bitstring', '3.1.5', {
|
||||
'source_tmpl': '%(name)s-%(version)s.zip',
|
||||
'source_urls': ['https://pypi.python.org/packages/source/b/bitstring'],
|
||||
|
Loading…
x
Reference in New Issue
Block a user