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:
Lukáš Krupčík 2021-01-05 12:24:36 +01:00
parent 0712d24af4
commit 49d03a39bd
4 changed files with 5 additions and 56 deletions

View File

@ -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

View File

@ -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'

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@ -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" && '

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@ -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'],