mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
new file: a/attrs/attrs-19.1.0-Py-2.7.eb
new file: b/Boost/Boost-1.68.0-intel-2017c-Py-2.7.eb new file: c/CMake/CMake-3.14.1-intel-2017c.eb new file: c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb new file: d/decorator/decorator-4.4.0-Py-2.7.eb new file: d/deepdiff/deepdiff-3.3.0-Py-2.7.eb new file: d/deepdiff/deepdiff-4.0.6-Py-2.7.eb new file: g/GLM/GLM-0.9.9.0-GCCcore-6.3.0.eb new file: h/HDF5/HDF5-1.10.4-intel-2017c-parallel.eb new file: h/HDF5/HDF5-1.10.4-intel-2017c.eb modified: l/libGLU/libGLU-9.0.0.eb modified: l/libpng/libpng-1.6.29.eb new file: m/MATIO/MATIO-1.5.12-GCCcore-6.3.0.eb new file: n/netCDF/netCDF-4.6.1-intel-2017c.eb new file: n/networkx/networkx-2.2-Py-2.7.eb new file: n/networkx/networkx-2.3-Py-2.7.eb new file: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.2.1_fix_cmake_release.patch new file: p/ParMETIS/ParMETIS-4.0.3-intel-2017c.eb new file: p/pluggy/pluggy-0.9.0-Py-2.7.eb new file: p/pytest/pytest-4.4.0-Py-2.7.eb modified: r/R/R-3.5.3-intel-2017a.eb new file: s/SCOTCH/SCOTCH-6.0.6-intel-2017c.eb new file: s/SuiteSparse/SuiteSparse-5.1.2-intel-2017c-METIS-5.1.0.eb new file: s/SuiteSparse/SuiteSparse-5.4.0-intel-2017c-METIS-5.1.0.eb new file: s/six/six-1.12.0-Py-2.7.eb new file: t/Trilinos/Trilinos-12.12.1-intel-2017c-Py-2.7.eb
This commit is contained in:
Lukáš Krupčík
parent
6d4142357a
commit
62f6a24257
23
a/attrs/attrs-19.1.0-Py-2.7.eb
Normal file
23
a/attrs/attrs-19.1.0-Py-2.7.eb
Normal file
@ -0,0 +1,23 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'attrs'
|
||||
version = '19.1.0'
|
||||
|
||||
homepage = 'http://www.attrs.org/'
|
||||
description = 'Classes Without Boilerplate'
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '2.7'}
|
||||
|
||||
source_urls = [PYPI_SOURCE]
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
|
||||
options = {'modulename': 'attr'}
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python2.7/site-packages/%(name)s-%(version)s-py2.7.egg'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
28
b/Boost/Boost-1.68.0-intel-2017c-Py-2.7.eb
Normal file
28
b/Boost/Boost-1.68.0-intel-2017c-Py-2.7.eb
Normal file
@ -0,0 +1,28 @@
|
||||
# IT4Innovations 2018
|
||||
|
||||
name = 'Boost'
|
||||
version = '1.68.0'
|
||||
versionsuffix = '-Py-2.7'
|
||||
|
||||
homepage = 'http://www.boost.org/'
|
||||
description = """Boost provides free peer-reviewed portable C++ source libraries."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'pic': True, 'usempi': True}
|
||||
|
||||
source_urls = [SOURCEFORGE_SOURCE]
|
||||
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
|
||||
|
||||
|
||||
dependencies = [
|
||||
('bzip2', '1.0.6', '', True),
|
||||
('zlib', '1.2.11', '', True),
|
||||
('Py', '2.7', '', True)
|
||||
]
|
||||
|
||||
configopts = '--with-python=$EBROOTPYTHON/bin/python'
|
||||
|
||||
# also build boost_mpi
|
||||
boost_mpi = True
|
||||
|
||||
moduleclass = 'devel'
|
||||
30
c/CMake/CMake-3.14.1-intel-2017c.eb
Normal file
30
c/CMake/CMake-3.14.1-intel-2017c.eb
Normal file
@ -0,0 +1,30 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'CMake'
|
||||
version = '3.14.1'
|
||||
|
||||
homepage = 'http://www.cmake.org'
|
||||
description = """CMake, the cross-platform, open-source build system.
|
||||
CMake is a family of tools designed to build, test and package software."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
|
||||
source_urls = ['http://www.cmake.org/files/v%(version_major_minor)s']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
configopts = '-- -DCMAKE_USE_OPENSSL=1'
|
||||
|
||||
dependencies = [
|
||||
('ncurses', '6.1', '', True),
|
||||
]
|
||||
|
||||
osdependencies = [('openssl-devel', 'libssl-dev', 'libopenssl-devel')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ["bin/%s" % x for x in ['cmake', 'cpack', 'ctest']],
|
||||
'dirs': [],
|
||||
}
|
||||
|
||||
moduleclass = 'devel'
|
||||
35
c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb
Normal file
35
c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb
Normal file
@ -0,0 +1,35 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'CheMPS2'
|
||||
version = '1.8.9'
|
||||
|
||||
homepage = 'https://github.com/SebWouters/CheMPS2'
|
||||
description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
|
||||
density matrix renormalization group (DMRG) for ab initio quantum chemistry."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
|
||||
source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.14.1', '', True)
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('HDF5', '1.10.4')
|
||||
]
|
||||
|
||||
pretestopts = 'export OMP_NUM_THREADS=1 && '
|
||||
#runtest = 'test'
|
||||
|
||||
separate_build_dir = True
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
|
||||
'dirs': ['include/chemps2']
|
||||
}
|
||||
|
||||
moduleclass = 'chem'
|
||||
20
d/decorator/decorator-4.4.0-Py-2.7.eb
Normal file
20
d/decorator/decorator-4.4.0-Py-2.7.eb
Normal file
@ -0,0 +1,20 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = "PythonPackage"
|
||||
name = 'decorator'
|
||||
version = '4.4.0'
|
||||
|
||||
homepage = 'https://pypi.python.org/pypi/decorator'
|
||||
description = 'Better living through Python with decorators.'
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '2.7'}
|
||||
|
||||
source_urls = [PYPI_SOURCE]
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python2.7/site-packages/%(name)s-%(version)s-py2.7.egg'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
20
d/deepdiff/deepdiff-3.3.0-Py-2.7.eb
Normal file
20
d/deepdiff/deepdiff-3.3.0-Py-2.7.eb
Normal file
@ -0,0 +1,20 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = "PythonPackage"
|
||||
name = 'deepdiff'
|
||||
version = '3.3.0'
|
||||
|
||||
homepage = 'https://pypi.org/project/deepdiff/'
|
||||
description = 'Python 2 and 3 compatibility library.'
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '2.7'}
|
||||
|
||||
source_urls = ['https://files.pythonhosted.org/packages/63/61/cbff468d03c3a8b5893f9c77d9849383692111b79dc849e297fcee977af5/']
|
||||
sources = ['deepdiff-%(version)s.tar.gz']
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python2.7/site-packages/%(name)s-%(version)s-py2.7.egg'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
20
d/deepdiff/deepdiff-4.0.6-Py-2.7.eb
Normal file
20
d/deepdiff/deepdiff-4.0.6-Py-2.7.eb
Normal file
@ -0,0 +1,20 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = "PythonPackage"
|
||||
name = 'deepdiff'
|
||||
version = '4.0.6'
|
||||
|
||||
homepage = 'https://pypi.org/project/deepdiff/'
|
||||
description = 'Python 2 and 3 compatibility library.'
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '2.7'}
|
||||
|
||||
source_urls = ['https://files.pythonhosted.org/packages/19/6e/47b8ec63a0dea28c7d59e8cfadc4ea11c53ee156100bf42fd63d92f32e65/']
|
||||
sources = ['deepdiff-%(version)s.tar.gz']
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python2.7/site-packages/%(name)s-%(version)s-py2.7.egg'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
28
g/GLM/GLM-0.9.9.0-GCCcore-6.3.0.eb
Normal file
28
g/GLM/GLM-0.9.9.0-GCCcore-6.3.0.eb
Normal file
@ -0,0 +1,28 @@
|
||||
# IT4Innvoations 2019
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'GLM'
|
||||
version = '0.9.9.0'
|
||||
|
||||
homepage = 'https://github.com/g-truc/glm'
|
||||
description = """OpenGL Mathematics (GLM) is a header only C++ mathematics library for graphics software based on
|
||||
the OpenGL Shading Language (GLSL) specifications."""
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '6.3.0'}
|
||||
|
||||
source_urls = ['https://github.com/g-truc/glm/archive/']
|
||||
sources = ['%(version)s.tar.gz']
|
||||
checksums = ['514dea9ac0099dc389cf293cf1ab3d97aff080abad55bf79d4ab7ff6895ee69c']
|
||||
|
||||
builddependencies = [
|
||||
('binutils', '2.27'),
|
||||
('CMake', '3.13.1', '', True),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['include/glm/', 'include/glm/gtc', 'include/glm/gtx'],
|
||||
}
|
||||
|
||||
moduleclass = 'lib'
|
||||
23
h/HDF5/HDF5-1.10.4-intel-2017c-parallel.eb
Normal file
23
h/HDF5/HDF5-1.10.4-intel-2017c-parallel.eb
Normal file
@ -0,0 +1,23 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
name = 'HDF5'
|
||||
version = '1.10.4'
|
||||
versionsuffix = '-parallel'
|
||||
|
||||
homepage = 'http://www.hdfgroup.org/HDF5/'
|
||||
description = """HDF5 is a unique technology suite that makes possible the management of
|
||||
extremely large and complex data collections."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'pic': True, 'usempi': True}
|
||||
|
||||
source_urls = [
|
||||
'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
dependencies = [
|
||||
('zlib', '1.2.11', '', True),
|
||||
('Szip', '2.1', '', True),
|
||||
]
|
||||
|
||||
moduleclass = 'data'
|
||||
22
h/HDF5/HDF5-1.10.4-intel-2017c.eb
Normal file
22
h/HDF5/HDF5-1.10.4-intel-2017c.eb
Normal file
@ -0,0 +1,22 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
name = 'HDF5'
|
||||
version = '1.10.4'
|
||||
|
||||
homepage = 'http://www.hdfgroup.org/HDF5/'
|
||||
description = """HDF5 is a unique technology suite that makes possible the management of
|
||||
extremely large and complex data collections."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'pic': True, 'usempi': True}
|
||||
|
||||
source_urls = [
|
||||
'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
dependencies = [
|
||||
('zlib', '1.2.11', '', True),
|
||||
('Szip', '2.1', '', True),
|
||||
]
|
||||
|
||||
moduleclass = 'data'
|
||||
@ -16,6 +16,10 @@ source_urls = [
|
||||
]
|
||||
sources = ['glu-%(version)s.tar.gz']
|
||||
|
||||
dependencies = [
|
||||
('Mesa', '18.3.1'),
|
||||
]
|
||||
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['lib/libGLU.so.1'],
|
||||
|
||||
@ -14,8 +14,10 @@ sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
dependencies = [('zlib', '1.2.11')]
|
||||
|
||||
preconfigopts = 'export LDFLAGS="-L/apps/all/zlib/1.2.8/lib" CPPFLAGS="-I/apps/all/zlib/1.2.8/include" &&'
|
||||
preconfigopts = 'export LDFLAGS="-L/apps/all/zlib/1.2.11/lib" CPPFLAGS="-I/apps/all/zlib/1.2.11/include" &&'
|
||||
|
||||
configopts = "--with-pic"
|
||||
|
||||
maxparallel = 4
|
||||
|
||||
moduleclass = 'lib'
|
||||
|
||||
23
m/MATIO/MATIO-1.5.12-GCCcore-6.3.0.eb
Normal file
23
m/MATIO/MATIO-1.5.12-GCCcore-6.3.0.eb
Normal file
@ -0,0 +1,23 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'MATIO'
|
||||
version = '1.5.12'
|
||||
|
||||
homepage = 'http://sourceforge.net/projects/matio/'
|
||||
description = """matio is an C library for reading and writing Matlab MAT files."""
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '6.3.0'}
|
||||
|
||||
source_urls = [SOURCEFORGE_SOURCE]
|
||||
sources = [SOURCELOWER_ZIP]
|
||||
checksums = ['35932af9b4cfb4d87eb9fe0b238131182a622fb0f48459415737c29a50b6dc0e']
|
||||
|
||||
preconfigopts = 'chmod +x configure && '
|
||||
|
||||
builddependencies = [('binutils', '2.27')]
|
||||
|
||||
dependencies = [('zlib', '1.2.11', '', True)]
|
||||
|
||||
moduleclass = 'lib'
|
||||
36
n/netCDF/netCDF-4.6.1-intel-2017c.eb
Normal file
36
n/netCDF/netCDF-4.6.1-intel-2017c.eb
Normal file
@ -0,0 +1,36 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
name = 'netCDF'
|
||||
version = '4.6.1'
|
||||
|
||||
homepage = 'http://www.unidata.ucar.edu/software/netcdf/'
|
||||
description = """NetCDF (network Common Data Form) is a set of software libraries
|
||||
and machine-independent data formats that support the creation, access, and sharing of array-oriented
|
||||
scientific data."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'pic': True, 'usempi': True}
|
||||
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
source_urls = [
|
||||
'https://github.com/Unidata/netcdf-c/archive/'
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('HDF5', '1.10.4', '-parallel'),
|
||||
('cURL', '7.56.1', '', True),
|
||||
('Szip', '2.1', '', True),
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.13.1', '', True),
|
||||
('Doxygen', '1.8.11', '', True),
|
||||
]
|
||||
|
||||
# make sure both static and shared libs are built
|
||||
configopts = [
|
||||
"-DBUILD_SHARED_LIBS=OFF ",
|
||||
"-DBUILD_SHARED_LIBS=ON ",
|
||||
]
|
||||
|
||||
moduleclass = 'data'
|
||||
26
n/networkx/networkx-2.2-Py-2.7.eb
Normal file
26
n/networkx/networkx-2.2-Py-2.7.eb
Normal file
@ -0,0 +1,26 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'networkx'
|
||||
version = '2.2'
|
||||
|
||||
homepage = 'https://pypi.python.org/pypi/networkx'
|
||||
description = """NetworkX is a Python package for the creation, manipulation, and study of the structure, dynamics,
|
||||
and functions of complex networks."""
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '2.7'}
|
||||
|
||||
source_urls = [PYPI_SOURCE]
|
||||
sources = [SOURCE_ZIP]
|
||||
|
||||
dependencies = [
|
||||
('decorator', '4.4.0')
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python2.7/site-packages/'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
26
n/networkx/networkx-2.3-Py-2.7.eb
Normal file
26
n/networkx/networkx-2.3-Py-2.7.eb
Normal file
@ -0,0 +1,26 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'networkx'
|
||||
version = '2.3'
|
||||
|
||||
homepage = 'https://pypi.python.org/pypi/networkx'
|
||||
description = """NetworkX is a Python package for the creation, manipulation, and study of the structure, dynamics,
|
||||
and functions of complex networks."""
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '2.7'}
|
||||
|
||||
source_urls = [PYPI_SOURCE]
|
||||
sources = [SOURCE_ZIP]
|
||||
|
||||
dependencies = [
|
||||
('decorator', '4.4.0')
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python3.6/site-packages/'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
55
p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb
Normal file
55
p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb
Normal file
@ -0,0 +1,55 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'EB_PSI'
|
||||
|
||||
name = 'PSI4'
|
||||
version = '1.2.1'
|
||||
versionsuffix = '-Py-2.7'
|
||||
|
||||
homepage = 'http://www.psicode.org/'
|
||||
description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
|
||||
efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
|
||||
computations with more than 2500 basis functions running serially or in parallel."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'usempi': True}
|
||||
|
||||
source_urls = ['https://github.com/psi4/psi4/archive']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
patches = ['PSI4-1.2.1_fix_cmake_release.patch']
|
||||
|
||||
dependencies = [
|
||||
('Py', '2.7', '', True),
|
||||
# PCMSolver recent versions fail with recent intel compilers.
|
||||
# Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1
|
||||
# See in more details: https://github.com/PCMSolver/pcmsolver/issues/159
|
||||
# ('PCMSolver', '1.2.1'),
|
||||
('CheMPS2', '1.8.9'),
|
||||
# Tests are failing with pytest 3.9.2
|
||||
('pytest', '4.4.0', '-Py-2.7', True),
|
||||
('networkx', '2.2', '-Py-2.7', True),
|
||||
('deepdiff', '3.3.0', '-Py-2.7', True),
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.14.1', '' ,True),
|
||||
# Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation
|
||||
# ('Perl', '5.28.0'),
|
||||
]
|
||||
|
||||
configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
|
||||
# Install python mudule to the standard location instead of lib
|
||||
configopts += '-DPYMOD_INSTALL_LIBDIR=/python2.7/site-packages '
|
||||
# Add bundled (downloaded) packages
|
||||
# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
|
||||
configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON '
|
||||
|
||||
# runtest uses ctest, and some of the thests have to be manually compared
|
||||
# to the reference output (those tests are marked failed)
|
||||
# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
|
||||
# runtest = '-L smoke'
|
||||
runtest = False
|
||||
|
||||
modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
|
||||
|
||||
moduleclass = 'chem'
|
||||
81
p/PSI4/PSI4-1.2.1_fix_cmake_release.patch
Normal file
81
p/PSI4/PSI4-1.2.1_fix_cmake_release.patch
Normal file
@ -0,0 +1,81 @@
|
||||
# remove CMAKE_BUILD_TYPE check (beacuse it is set to EasyBuildRelease to avoid -O3 optimization flag)
|
||||
# November 02nd 2018 by B. Hajgato - (Free University Brussels - VUB)
|
||||
diff --new-file -ru psi4-1.2.1.orig/cmake/autocmake_safeguards.cmake psi4-1.2.1/cmake/autocmake_safeguards.cmake
|
||||
--- psi4-1.2.1.orig/cmake/autocmake_safeguards.cmake 2018-07-25 04:11:25.000000000 +0200
|
||||
+++ psi4-1.2.1/cmake/autocmake_safeguards.cmake 2018-10-30 16:18:26.650251435 +0100
|
||||
@@ -19,8 +19,8 @@
|
||||
string(TOLOWER "${CMAKE_BUILD_TYPE}" cmake_build_type_tolower)
|
||||
string(TOUPPER "${CMAKE_BUILD_TYPE}" cmake_build_type_toupper)
|
||||
|
||||
-if(NOT cmake_build_type_tolower STREQUAL "debug" AND
|
||||
- NOT cmake_build_type_tolower STREQUAL "release" AND
|
||||
- NOT cmake_build_type_tolower STREQUAL "relwithdebinfo")
|
||||
- message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo (case-insensitive).")
|
||||
-endif()
|
||||
+#if(NOT cmake_build_type_tolower STREQUAL "debug" AND
|
||||
+# NOT cmake_build_type_tolower STREQUAL "release" AND
|
||||
+# NOT cmake_build_type_tolower STREQUAL "relwithdebinfo")
|
||||
+# message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo (case-insensitive).")
|
||||
+#endif()
|
||||
diff --new-file -ru psi4-1.2.1.orig/external/upstream/gau2grid/CMakeLists.txt psi4-1.2.1/external/upstream/gau2grid/CMakeLists.txt
|
||||
--- psi4-1.2.1.orig/external/upstream/gau2grid/CMakeLists.txt 2018-07-25 04:11:25.000000000 +0200
|
||||
+++ psi4-1.2.1/external/upstream/gau2grid/CMakeLists.txt 2018-10-30 16:36:23.558755892 +0100
|
||||
@@ -16,6 +16,7 @@
|
||||
GIT_REPOSITORY https://github.com/dgasmith/gau2grid
|
||||
GIT_TAG v1.1.0
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
diff --new-file -ru psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt psi4-1.2.1/external/upstream/libint/CMakeLists.txt
|
||||
--- psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt 2018-07-25 04:11:25.000000000 +0200
|
||||
+++ psi4-1.2.1/external/upstream/libint/CMakeLists.txt 2018-10-30 16:40:02.623920471 +0100
|
||||
@@ -15,6 +15,7 @@
|
||||
GIT_REPOSITORY https://github.com/evaleev/libint
|
||||
GIT_TAG 024738c # v1.2.1+2 release-1-2-1
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- psi4-1.2.1/external/upstream/dkh/CMakeLists.txt.orig 2018-07-25 04:11:25.000000000 +0200
|
||||
+++ psi4-1.2.1/external/upstream/dkh/CMakeLists.txt 2018-10-31 12:48:38.125438986 +0100
|
||||
@@ -16,6 +16,7 @@
|
||||
GIT_REPOSITORY https://github.com/psi4/dkh
|
||||
GIT_TAG v1.2
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- psi4-1.2.1/external/upstream/libefp/CMakeLists.txt.orig 2018-07-25 04:11:25.000000000 +0200
|
||||
+++ psi4-1.2.1/external/upstream/libefp/CMakeLists.txt 2018-10-31 12:59:04.215388286 +0100
|
||||
@@ -17,6 +17,7 @@
|
||||
GIT_REPOSITORY https://github.com/ilyak/libefp
|
||||
GIT_TAG 15cd7ce # v1.5.0 + 10 (docs and a cmake lapack patch)
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- psi4-1.2.1/external/upstream/gdma/CMakeLists.txt.orig 2018-07-25 04:11:25.000000000 +0200
|
||||
+++ psi4-1.2.1/external/upstream/gdma/CMakeLists.txt 2018-10-31 12:49:20.773048665 +0100
|
||||
@@ -16,6 +16,7 @@
|
||||
GIT_REPOSITORY https://github.com/psi4/gdma
|
||||
GIT_TAG 9d607d7 # v2.2.6-2-g9d607d7
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- psi4-1.2.1/external/upstream/libxc/CMakeLists.txt.orig 2018-11-05 10:15:58.840945366 +0100
|
||||
+++ psi4-1.2.1/external/upstream/libxc/CMakeLists.txt 2018-11-05 10:14:59.248068042 +0100
|
||||
@@ -15,6 +15,7 @@
|
||||
GIT_REPOSITORY https://github.com/psi4/libxc
|
||||
GIT_TAG libxc4retweaked # v4.0 (0387b1d1) + !62 + MVS corr + 4.0.2 bump + 2 build commits = c754e28
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
24
p/ParMETIS/ParMETIS-4.0.3-intel-2017c.eb
Normal file
24
p/ParMETIS/ParMETIS-4.0.3-intel-2017c.eb
Normal file
@ -0,0 +1,24 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
name = 'ParMETIS'
|
||||
version = '4.0.3'
|
||||
|
||||
homepage = 'http://glaros.dtc.umn.edu/gkhome/metis/parmetis/overview'
|
||||
description = """ParMETIS is an MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs,
|
||||
meshes, and for computing fill-reducing orderings of sparse matrices. ParMETIS extends the functionality provided by METIS and includes
|
||||
routines that are especially suited for parallel AMR computations and large scale numerical simulations. The algorithms implemented in
|
||||
ParMETIS are based on the parallel multilevel k-way graph-partitioning, adaptive repartitioning, and parallel multi-constrained partitioning
|
||||
schemes."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'usempi': True, 'pic': True}
|
||||
|
||||
source_urls = [
|
||||
'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis',
|
||||
'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis/OLD',
|
||||
]
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
builddependencies = [('CMake', '3.13.1', '', True)]
|
||||
|
||||
moduleclass = 'math'
|
||||
21
p/pluggy/pluggy-0.9.0-Py-2.7.eb
Normal file
21
p/pluggy/pluggy-0.9.0-Py-2.7.eb
Normal file
@ -0,0 +1,21 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'pluggy'
|
||||
version = '0.9.0'
|
||||
|
||||
homepage = 'https://github.com/pytest-dev/pluggy'
|
||||
description = 'Plugin and hook calling mechanisms for python.'
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '2.7'}
|
||||
|
||||
source_urls = [PYPI_SOURCE]
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python2.7/site-packages/%(name)s-%(version)s-py2.7.egg'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
27
p/pytest/pytest-4.4.0-Py-2.7.eb
Normal file
27
p/pytest/pytest-4.4.0-Py-2.7.eb
Normal file
@ -0,0 +1,27 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'pytest'
|
||||
version = '4.4.0'
|
||||
|
||||
homepage = 'http://pytest.org'
|
||||
description = 'Simple powerful testing with Python'
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '2.7'}
|
||||
|
||||
source_urls = [PYPI_SOURCE]
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
|
||||
dependencies = [
|
||||
('six', '1.12.0'),
|
||||
('pluggy', '0.9.0'),
|
||||
('attrs', '19.1.0'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python2.7/site-packages/%(name)s-%(version)s-py2.7.egg'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
@ -2,7 +2,6 @@
|
||||
|
||||
name = 'R'
|
||||
version = '3.5.3'
|
||||
versionsuffix = '-Python-2.7.13'
|
||||
|
||||
homepage = 'http://www.r-project.org/'
|
||||
description = """R is a free software environment for statistical computing and graphics."""
|
||||
@ -18,7 +17,6 @@ builddependencies = [
|
||||
('pkg-config', '0.29.2', '', True),
|
||||
]
|
||||
dependencies = [
|
||||
('Python', '2.7.13', '', True),
|
||||
('X11', '20180604', '', True),
|
||||
('Mesa', '18.3.1', '', True),
|
||||
('libGLU', '9.0.0', '', True),
|
||||
@ -37,7 +35,7 @@ dependencies = [
|
||||
('Tk', '8.6.9', '', True), # for tcltk
|
||||
('cURL', '7.56.1', '', True), # for RCurl
|
||||
('libxml2', '2.9.9', '', True), # for XML
|
||||
('GDAL', '2.1.3', versionsuffix, True), # for rgdal
|
||||
('GDAL', '2.1.3', '-Python-2.7.13' , True), # for rgdal
|
||||
('PROJ', '5.0.0'), # for rgdal
|
||||
('GMP', '6.1.2', '', True), # for igraph
|
||||
('NLopt', '2.4.2', '', True), # for nloptr
|
||||
@ -1219,8 +1217,8 @@ exts_list = [
|
||||
('TeachingDemos', '2.10', {
|
||||
'checksums': ['2ef4c2e36ba13e32f66000e84281a3616584c86b255bca8643ff3fe4f78ed704'],
|
||||
}),
|
||||
('kohonen', '3.0.6', {
|
||||
'checksums': ['8bdddc9d51635580256c80e801bb7dc9981d637eeaf2cffcbd83ec64641a202c'],
|
||||
('kohonen', '3.0.2', {
|
||||
'patches' : ['kohonen-3.0.2_icpc-wd308.patch'],
|
||||
}),
|
||||
('base64', '2.0', {
|
||||
'checksums': ['8e259c2b12446197d1152b83a81bab84ccb5a5b77021a9b5645dd4c63c804bd1'],
|
||||
@ -1273,6 +1271,7 @@ exts_list = [
|
||||
}),
|
||||
('forecast', '8.4', {
|
||||
'checksums': ['695cdf0376f1f519a236bec52722c41ea5896f2064f1403d0ad4914c5611188f'],
|
||||
'patches' : ['forecast-6.1_icpc-wd308.patch'],
|
||||
}),
|
||||
('fma', '2.3', {
|
||||
'checksums': ['f516eff79e14d4ffefcdc2db06d97ae57f998e37e871264457078f671384fafc'],
|
||||
|
||||
16
s/SCOTCH/SCOTCH-6.0.6-intel-2017c.eb
Normal file
16
s/SCOTCH/SCOTCH-6.0.6-intel-2017c.eb
Normal file
@ -0,0 +1,16 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
name = 'SCOTCH'
|
||||
version = '6.0.6'
|
||||
|
||||
homepage = 'http://gforge.inria.fr/projects/scotch/'
|
||||
description = """Software package and libraries for sequential and parallel graph partitioning,
|
||||
static mapping, and sparse matrix block ordering, and sequential mesh and hypergraph partitioning."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'pic': True}
|
||||
|
||||
source_urls = ['http://gforge.inria.fr/frs/download.php/file/34618/']
|
||||
sources = ['%(namelower)s_%(version)s.tar.gz']
|
||||
|
||||
moduleclass = 'math'
|
||||
21
s/SuiteSparse/SuiteSparse-5.1.2-intel-2017c-METIS-5.1.0.eb
Normal file
21
s/SuiteSparse/SuiteSparse-5.1.2-intel-2017c-METIS-5.1.0.eb
Normal file
@ -0,0 +1,21 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
name = 'SuiteSparse'
|
||||
version = '5.1.2'
|
||||
versionsuffix = '-METIS-5.1.0'
|
||||
|
||||
homepage = 'http://faculty.cse.tamu.edu/davis/suitesparse.html'
|
||||
description = """SuiteSparse is a collection of libraries manipulate sparse matrices."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'unroll': True, 'pic': True}
|
||||
|
||||
source_urls = ['http://faculty.cse.tamu.edu/davis/SuiteSparse/']
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
checksums = ['4ec8d344bd8e95b898132ddffd7ee93bfbb2c1224925d11bab844b08f9b4c3b7']
|
||||
|
||||
dependencies = [('METIS', '5.1.0', '', True)]
|
||||
|
||||
parallel = 1
|
||||
|
||||
moduleclass = 'numlib'
|
||||
24
s/SuiteSparse/SuiteSparse-5.4.0-intel-2017c-METIS-5.1.0.eb
Normal file
24
s/SuiteSparse/SuiteSparse-5.4.0-intel-2017c-METIS-5.1.0.eb
Normal file
@ -0,0 +1,24 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
name = 'SuiteSparse'
|
||||
version = '5.4.0'
|
||||
versionsuffix = '-METIS-5.1.0'
|
||||
|
||||
homepage = 'http://faculty.cse.tamu.edu/davis/suitesparse.html'
|
||||
description = """SuiteSparse is a collection of libraries manipulate sparse matrices."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'unroll': True, 'pic': True}
|
||||
|
||||
source_urls = ['http://faculty.cse.tamu.edu/davis/SuiteSparse']
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
|
||||
builddependencies = [('CMake', '3.13.1', '', True)]
|
||||
|
||||
dependencies = [('METIS', '5.1.0', '', True)]
|
||||
|
||||
prebuildopts = "export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:%(builddir)s/SuiteSparse/lib && "
|
||||
|
||||
parallel = 1
|
||||
|
||||
moduleclass = 'numlib'
|
||||
20
s/six/six-1.12.0-Py-2.7.eb
Normal file
20
s/six/six-1.12.0-Py-2.7.eb
Normal file
@ -0,0 +1,20 @@
|
||||
# IT4Innovations 201c
|
||||
|
||||
easyblock = "PythonPackage"
|
||||
name = 'six'
|
||||
version = '1.12.0'
|
||||
|
||||
homepage = 'https://github.com/benjaminp/six'
|
||||
description = 'Python 2 and 3 compatibility library.'
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '2.7'}
|
||||
|
||||
source_urls = ['https://github.com/benjaminp/six/archive/']
|
||||
sources = ['%(version)s.tar.gz']
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python2.7/site-packages/%(name)s-%(version)s-py2.7.egg'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
62
t/Trilinos/Trilinos-12.12.1-intel-2017c-Py-2.7.eb
Normal file
62
t/Trilinos/Trilinos-12.12.1-intel-2017c-Py-2.7.eb
Normal file
@ -0,0 +1,62 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
name = 'Trilinos'
|
||||
version = '12.12.1'
|
||||
versionsuffix = '-Py-2.7'
|
||||
|
||||
homepage = 'https://trilinos.org'
|
||||
description = """The Trilinos Project is an effort to develop algorithms and enabling technologies
|
||||
within an object-oriented software framework for the solution of large-scale, complex multi-physics
|
||||
engineering and scientific problems. A unique design feature of Trilinos is its focus on packages."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'usempi': True, 'pic': True, 'strict': True}
|
||||
|
||||
source_urls = [
|
||||
'http://trilinos.csbsju.edu/download/files/',
|
||||
'https://trilinos.org/oldsite/download/files/',
|
||||
]
|
||||
sources = ['%(namelower)s-%(version)s-Source.tar.gz']
|
||||
patches = [
|
||||
('Trilinos-%(version)s_fix-CEpetra-LAPACK.patch', 'packages/CTrilinos'),
|
||||
'Trilinos-%(version)s_muelu-fix-function-signature.patch',
|
||||
'Trilinos-%(version)s_fix-Sundance.patch',
|
||||
]
|
||||
checksums = [
|
||||
'7c67d83befbeabc773661bcdfee2850c404d249160b755d3f1be2e96f564f9fd', # trilinos-12.12.1-Source.tar.gz
|
||||
'de2e989bf9e7cbe7cab9126a464b5b1569983de4060956e7a95dccb9e0bad039', # Trilinos-12.12.1_fix-CEpetra-LAPACK.patch
|
||||
# Trilinos-12.12.1_muelu-fix-function-signature.patch
|
||||
'253191cc6f6a6ebcc893e2684c64cfefa62c1cd0cc6b03b5f83646856fbdfe8a',
|
||||
'df7924c207c1fab98d5aeec1333c4e2da5c07117daf2c72279f894552087e391', # Trilinos-12.12.1_fix-Sundance.patch
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.13.1', '', True),
|
||||
('SWIG', '3.0.12', versionsuffix, True),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Py', '2.7', '', True),
|
||||
('Boost', '1.68.0', versionsuffix),
|
||||
('SCOTCH', '6.0.6'),
|
||||
('SuiteSparse', '5.4.0', '-METIS-5.1.0'),
|
||||
('ParMETIS', '4.0.3'),
|
||||
('netCDF', '4.6.1'),
|
||||
('MATIO', '1.5.12', '', ('GCCcore', '6.3.0')),
|
||||
('GLM', '0.9.9.0', '', ('GCCcore', '6.3.0')),
|
||||
('X11', '20180604', '', True),
|
||||
]
|
||||
|
||||
# disable TrilinosCouplings package, doesn't build correctly (examples fail to compile)
|
||||
skip_exts = ['TrilinosCouplings']
|
||||
|
||||
# workaround for Teuchos.pyc not being found during "make install"
|
||||
# see https://github.com/trilinos/Trilinos/issues/1749
|
||||
preinstallopts = "cd %(builddir)s/trilinos-%(version)s-Source/packages/PyTrilinos/src/PyTrilinos && "
|
||||
preinstallopts += "python -m compileall -l -f . && cd - && "
|
||||
|
||||
# too parallel is too slow because of memory requirements (results in swapping), and may cause build/tests to fail
|
||||
# building with 20 cores seems to require about 100GB of memory (peak usage)
|
||||
maxparallel = 10
|
||||
|
||||
moduleclass = 'numlib'
|
||||
Loading…
x
Reference in New Issue
Block a user