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https://code.it4i.cz/sccs/easyconfigs-it4i.git
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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
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@ -20,7 +20,7 @@ dependencies = [
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]
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]
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configopts = '--with-python=$EBROOTPYTHON/bin/python '
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configopts = '--with-python=$EBROOTPYTHON/bin/python '
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buildopts = '-fPIC &&'
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#buildopts = '-fPIC && '
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# also build boost_mpi
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# also build boost_mpi
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boost_mpi = True
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boost_mpi = True
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@ -1,41 +0,0 @@
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# IT4Innovations 2020
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name = 'CP2K'
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version = '7.1'
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homepage = 'http://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'pic': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
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sources = [SOURCELOWER_TAR_BZ2]
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#patches = [
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# 'CP2K-2.4.0-fix_compile_date_lastsvn.patch',
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#]
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dependencies = [
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('Libint', '1.1.6'),
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('libxc', '4.3.4'),
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('libxsmm', '1.8.3'),
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('FFTW', '3.3.8'),
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('PLUMED', '2.4.0'),
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]
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builddependencies = [
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('flex', '2.6.4', '', True),
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('Bison', '3.0.5', '', True),
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]
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# values to use here are +1 those used for building Libint
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# see https://github.com/cp2k/cp2k/blob/master/cp2k/tools/hfx_tools/libint_tools/README_LIBINT
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extradflags = "-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"
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# regression test reports failures
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ignore_regtest_fails = True
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moduleclass = 'chem'
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@ -18,7 +18,7 @@ source_urls = [
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dependencies = [
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dependencies = [
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('hwloc', '1.11.7', '', ('GCC', '6.3.0-2.27')),
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('hwloc', '1.11.7', '', ('GCC', '6.3.0-2.27')),
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('Java', '1.8.0_112', '', True),
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# ('Java', '1.8.0_112', '', True),
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]
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]
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configopts = '--with-threads=posix --enable-shared --enable-mpi-thread-multiple --with-verbs '
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configopts = '--with-threads=posix --enable-shared --enable-mpi-thread-multiple --with-verbs '
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@ -28,8 +28,8 @@ configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
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# statically link local_component, don't do dynamic loading
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# statically link local_component, don't do dynamic loading
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# configopts += '--disable-dlopen ' # dont disable dlopen!
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# configopts += '--disable-dlopen ' # dont disable dlopen!
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# https://github.com/open-mpi/ompi/issues/3630
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# https://github.com/open-mpi/ompi/issues/3630
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configopts += '--with-tm=/opt/pbs/default ' # Enable PBS
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configopts += '--with-tm=/opt/pbs ' # Enable PBS
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configopts += '--enable-mpi-java ' # Java support RT#4090
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#configopts += '--enable-mpi-java ' # Java support RT#4090
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# for PBS Pro 13
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# for PBS Pro 13
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preconfigopts = 'export LIBS="-ldl" && '
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preconfigopts = 'export LIBS="-ldl" && '
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@ -83,12 +83,6 @@ exts_list = [
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('ecdsa', '0.13', {
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('ecdsa', '0.13', {
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'source_urls': ['https://pypi.python.org/packages/source/e/ecdsa/'],
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'source_urls': ['https://pypi.python.org/packages/source/e/ecdsa/'],
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}),
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}),
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('cryptography', '1.4', {
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'source_urls': ['https://pypi.python.org/packages/source/c/cryptography/'],
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}),
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('paramiko', '2.0.1', {
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'source_urls': ['https://pypi.python.org/packages/source/p/paramiko/'],
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}),
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('pyparsing', '2.1.5', {
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('pyparsing', '2.1.5', {
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'source_urls': ['https://pypi.python.org/packages/source/p/pyparsing/'],
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'source_urls': ['https://pypi.python.org/packages/source/p/pyparsing/'],
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}),
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}),
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@ -107,10 +101,6 @@ exts_list = [
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('pytz', '2016.4', {
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('pytz', '2016.4', {
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'source_urls': ['https://pypi.python.org/packages/source/p/pytz'],
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'source_urls': ['https://pypi.python.org/packages/source/p/pytz'],
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}),
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}),
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('enum34', '1.1.6', {
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'modulename': 'enum',
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'source_urls': ['https://pypi.python.org/packages/source/e/enum34'],
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}),
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('bitstring', '3.1.5', {
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('bitstring', '3.1.5', {
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'source_tmpl': '%(name)s-%(version)s.zip',
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'source_tmpl': '%(name)s-%(version)s.zip',
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'source_urls': ['https://pypi.python.org/packages/source/b/bitstring'],
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'source_urls': ['https://pypi.python.org/packages/source/b/bitstring'],
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