mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
modified: c/ChronusQ/ChronusQ-20180802-intel-2017c.eb
new file: e/EasyBuild/EasyBuild-3.7.1-develop.eb new file: e/Eigen/Eigen-3.3.7.eb modified: j/JAVA/Java-1.9.0+181.eb new file: j/JuliaLang/JuliaLang-1.0.3.eb modified: m/matplotlib/matplotlib-2.1.1-Py-3.6.eb modified: p/Pillow/Pillow-5.0.0-Py-3.6.eb new file: p/PyQt5/PyQt5-5.10.1-Py-3.6.eb new file: p/PyQt5/PyQt5-5.11.3-Python-3.6.eb new file: q/Qt5/Qt5-5.11.1.eb new file: q/Qt5/Qt5-5.11.1.patch new file: s/SIP/SIP-4.19.8-Py-3.6.eb modified: s/scikit-image/scikit-image-0.13.1-Py-3.6.eb new file: s/scikit-image/scikit-image-0.14.1-Py-3.6.eb modified: s/scikit-learn/scikit-learn-0.19.1-Py-3.6.eb new file: s/scikit-learn/scikit-learn-0.20.1-Py-3.6.eb new file: s/sqsgenerator/sqsgenerator-20190102-Py-3.6.eb new file: v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-VTST.eb deleted: c/ChronusQ/ChronusQ-20180802-foss-2017a.eb deleted: c/ChronusQ/ChronusQ-20180802-intel-2017a.eb deleted: j/Julia/Julia-1.0.1-intel-2017c-Py-2.7.eb deleted: j/Julia/Julia-snapshot-foss-2015g-Python-2.7.9.eb deleted: j/Julia/Julia-snapshot-intel-2015b-Python-2.7.9.eb deleted: p/PyQt5/PyQt5-5.10-Py-3.6.eb deleted: s/SIP/SIP-4.19.6-Py-3.6.eb
This commit is contained in:
Lukáš Krupčík
parent
86117bbb1a
commit
10d54de2aa
@ -1,44 +0,0 @@
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# IT4Innovations 2018
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easyblock = 'CMakeMake'
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name = 'ChronusQ'
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version = '20180802'
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homepage = 'https://github.com/liresearchgroup/chronusq_public'
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description = """ChronusQ is a high-performance computational chemistry software package
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with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods."""
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toolchain = {'name': 'foss', 'version': '2017a'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/']
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sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip']
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dependencies = [
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('HDF5', '1.10.1'),
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('Boost', '1.66.0', '-Py-2.7'),
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('Eigen', '3.3.3', '', True),
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('mkl', '2017.4.239', '', True),
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]
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builddependencies = [
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('CMake', '3.9.0', '', True),
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]
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maxparallel = 1
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prebuildopts = 'bin/buildlibint 28 && '
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configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
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configopts += "-DBOOST_ROOT=$EBROOTBOOST "
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configopts += "-DBOOST_ROOT=$EBROOTHDF5 "
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configopts += "-DOPENBLAS_TARGET=HASWELL "
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#configopts += "-DCQ_ENABLE_MPI=ON "
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sanity_check_paths = {
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'files': [],
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'dirs': ['bin']
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}
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moduleclass = 'chem'
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@ -1,48 +0,0 @@
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# IT4Innovations 2018
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easyblock = 'CMakeMake'
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name = 'ChronusQ'
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version = '20180802'
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homepage = 'https://github.com/liresearchgroup/chronusq_public'
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description = """ChronusQ is a high-performance computational chemistry software package
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with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods."""
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toolchain = {'name': 'intel', 'version': '2017a'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/']
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sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip']
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dependencies = [
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('HDF5', '1.8.18', '-serial'),
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('Boost', '1.63.0'),
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('Eigen', '3.3.3', '', True),
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]
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builddependencies = [
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('CMake', '3.9.0', '', True),
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]
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#separate_build_dir = True
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maxparallel = 1
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srcdir = '..'
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preconfigopts = "mkdir build && cd build && "
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prebuildopts = 'bin/buildlibint 28 && cd build && '
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configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
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configopts += "-DBOOST_ROOT=$EBROOTBOOST "
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configopts += "-DBOOST_ROOT=$EBROOTHDF5 "
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#configopts += "-DCQ_ENABLE_MPI=ON "
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sanity_check_paths = {
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'files': [],
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'dirs': ['bin']
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}
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moduleclass = 'chem'
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@ -4,7 +4,6 @@ easyblock = 'CMakeMake'
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name = 'ChronusQ'
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version = '20180802'
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versionsuffix = '-test'
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homepage = 'https://github.com/liresearchgroup/chronusq_public'
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description = """ChronusQ is a high-performance computational chemistry software package
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@ -19,11 +18,12 @@ sources = ['chronusq_public.tar.gz']
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dependencies = [
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('HDF5', '1.10.1', '-serial', ('GCC', '6.3.0-2.27')),
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('Boost', '1.68.0', '-serial'),
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('Eigen', '3.3.5', '', ('GCC', '6.3.0-2.27')),
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('Eigen', '3.3.7', '', True),
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('Szip', '2.1.1', '', ('GCC', '6.3.0-2.27')),
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]
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builddependencies = [
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('CMake', '3.11.4', '', ('GCC', '6.3.0-2.27')),
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('CMake', '3.13.1', '', True),
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]
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separate_build_dir = True
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@ -39,7 +39,7 @@ install_cmd = "cp -a src/ %(installdir)s/src"
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sanity_check_paths = {
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'files': [],
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'dirs': ['bin']
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'dirs': ['include', 'src', 'tests']
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}
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moduleclass = 'chem'
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41
e/EasyBuild/EasyBuild-3.7.1-develop.eb
Normal file
41
e/EasyBuild/EasyBuild-3.7.1-develop.eb
Normal file
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# IT4Innovations 2018
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easyblock = 'EB_EasyBuildMeta'
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name = 'EasyBuild'
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version = '3.7.1'
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versionsuffix = '-develop'
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homepage = 'https://easybuilders.github.io/easybuild'
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description = """EasyBuild is a software build and installation framework
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written in Python that allows you to install software in a structured,
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repeatable and robust way."""
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toolchain = {'name': 'dummy', 'version': ''}
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source_urls = [
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# vsc-install
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'https://files.pythonhosted.org/packages/b6/03/becd813f5c4e8890254c79db8d2558b658f5a3ab52157bc0c077c6c9beea/',
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# vsc-base
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'https://files.pythonhosted.org/packages/62/e5/589612e47255627e4752d99018ae7cff8f49ab0fa6b4ba7b2226a76a05d3/',
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# easybuild-framework
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'https://files.pythonhosted.org/packages/0a/4f/6f627e1ae8a99676c62267f7fb5c14d5ff6e3d8e004b1f5307885711099a/',
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# easybuild-easyblocks
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'https://files.pythonhosted.org/packages/b7/02/149659f66677254e7f525bede61ad4f35b9787534298b9ff841fbc64ec87/',
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# easybuild-easyconfigs
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'https://files.pythonhosted.org/packages/a9/89/8ee3e06e64b06ada47a78bc2ce234e23f54dac5d5cb649fd613ec9435154/',
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]
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sources = [
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'vsc-install-0.11.2.tar.gz',
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'vsc-base-2.8.3.tar.gz',
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'easybuild-framework-%(version)s.tar.gz',
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'easybuild-easyblocks-%(version)s.tar.gz',
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'easybuild-easyconfigs-%(version)s.tar.gz',
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]
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# order matters a lot, to avoid having dependencies auto-resolved (--no-deps easy_install option doesn't work?)
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# EasyBuild is a (set of) Python packages, so it depends on Python
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# usually, we want to use the system Python, so no actual Python dependency is listed
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allow_system_deps = [('Python', SYS_PYTHON_VERSION)]
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moduleclass = 'tools'
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19
e/Eigen/Eigen-3.3.7.eb
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19
e/Eigen/Eigen-3.3.7.eb
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@ -0,0 +1,19 @@
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# IT4Innovations 2018
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name = 'Eigen'
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version = '3.3.7'
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homepage = 'http://eigen.tuxfamily.org/index.php?title=Main_Page'
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description = """Eigen is a C++ template library for linear algebra:
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matrices, vectors, numerical solvers, and related algorithms."""
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toolchain = {'name': 'dummy', 'version': ''}
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source_urls = ['http://bitbucket.org/%(namelower)s/%(namelower)s/get']
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sources = ['%(version)s.tar.bz2']
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dependencies = [
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('CMake', '3.13.1'),
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]
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moduleclass = 'math'
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@ -11,4 +11,8 @@ toolchain = {'name': 'dummy', 'version': ''}
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# http://www.oracle.com/technetwork/java/javase/downloads/index.html
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sources = ['jdk-9_linux-x64_bin.tar.gz']
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dependencies = [
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('X11', '20170314'),
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]
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moduleclass = 'lang'
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@ -1,41 +0,0 @@
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# IT4Innovations 2018
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easyblock = 'MakeCp'
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name = 'Julia'
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version = '1.0.1'
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homepage = 'http://julialang.org'
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description = """Julia is a high-level, high-performance dynamic programming language for technical computing,
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with syntax that is familiar to users of other technical computing environments.
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It provides a sophisticated compiler, distributed parallel execution, numerical accuracy,
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and an extensive mathematical function library. Julia’s Base library, largely written in Julia itself,
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also integrates mature, best-of-breed open source C and Fortran libraries for linear algebra, random number generation
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, signal processing, and string processing. In addition, the Julia developer community is contributing a number of external
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packages through Julia’s built-in package manager at a rapid pace. IJulia, a collaboration between the Jupyter and Julia communities,
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provides a powerful browser-based graphical notebook interface to Julia."""
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toolchain = {'name': 'intel', 'version': '2017c'}
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source_urls = ['https://github.com/JuliaLang/julia/releases/download/v%(version)s/']
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sources = ['%(name)s-%(version)s.tar.gz']
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dependencies = [
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('Py', '2.7', '', True),
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('git', '2.18.0', '', True),
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('CMake', '3.11.4', '-GCC-6.3.0-2.27', True)
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]
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buildopts = 'MARCH=native USE_INTEL_MKL=1 USE_INTEL_MKL_FFT=1 USE_INTEL_LIBM=1 USEICC=1 USEICC=1 USEIFC=1'
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#buildopts = 'MARCH=native'
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files_to_copy = ['usr/*']
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parallel = 1
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sanity_check_paths = {
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'files': ['bin/julia'],
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'dirs': []
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}
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moduleclass = 'math'
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@ -1,33 +0,0 @@
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easyblock = 'MakeCp'
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name = 'Julia'
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version = 'snapshot'
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homepage = 'http://julialang.org'
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description = """Julia is a high-level, high-performance dynamic programming language for technical computing,
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with syntax that is familiar to users of other technical computing environments.
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It provides a sophisticated compiler, distributed parallel execution, numerical accuracy,
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and an extensive mathematical function library. Julia’s Base library, largely written in Julia itself,
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also integrates mature, best-of-breed open source C and Fortran libraries for linear algebra, random number generation
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, signal processing, and string processing. In addition, the Julia developer community is contributing a number of external
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packages through Julia’s built-in package manager at a rapid pace. IJulia, a collaboration between the Jupyter and Julia communities,
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provides a powerful browser-based graphical notebook interface to Julia."""
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toolchain = {'name': 'intel', 'version': '2015b'}
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dependencies = [('Python', '2.7.9')]
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source_urls = ['https://github.com/JuliaLang/julia/archive/']
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sources = ['master.zip']
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checksums = ['3d2457b88f5ebcca067ef9f374b16066']
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buildopts = 'MARCH=native USE_INTEL_MKL=1 USE_INTEL_MKL_FFT=1 USE_INTEL_LIBM=1 USEICC=1 USEICC=1 USEIFC=1'
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files_to_copy = ['usr/*']
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sanity_check_paths = {
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'files': ['bin/julia'],
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'dirs': []
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}
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moduleclass = 'math'
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@ -1,7 +1,9 @@
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# IT4Innovations 2019
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easyblock = 'MakeCp'
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name = 'Julia'
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version = 'snapshot'
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name = 'JuliaLang'
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version = '1.0.3'
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homepage = 'http://julialang.org'
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description = """Julia is a high-level, high-performance dynamic programming language for technical computing,
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@ -13,23 +15,31 @@ description = """Julia is a high-level, high-performance dynamic programming lan
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packages through Julia’s built-in package manager at a rapid pace. IJulia, a collaboration between the Jupyter and Julia communities,
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provides a powerful browser-based graphical notebook interface to Julia."""
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toolchain = {'name': 'foss', 'version': '2015g'}
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dependencies = [('Python', '2.7.9')]
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toolchain = {'name': 'dummy', 'version': ''}
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source_urls = ['https://github.com/JuliaLang/julia/archive/']
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sources = ['master.zip']
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sources = ['v%(version)s.tar.gz']
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checksums = ['3d2457b88f5ebcca067ef9f374b16066']
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builddependencies = [
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('CMake', '3.13.1')
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]
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buildopts = 'MARCH=native USE_SYSTEM_FFTW=1 USE_SYSTEM_BLAS=1 USE_SYSTEM_LAPACK=1 LIBBLAS=-lopenblas LIBBLASNAME=libopenblas'
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dependencies = [
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('git', '2.19.1')
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]
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parallel = 1
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buildopts = 'O=%(installdir)s'
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files_to_copy = ['usr/*']
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skipsteps = ['install']
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files_to_copy = ["tests/"]
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sanity_check_paths = {
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'files': ['bin/julia'],
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'dirs': []
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modextravars = {
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'PATH': '%(installdir)s',
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}
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moduleclass = 'math'
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sanity_check_paths = {
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'files': ['julia'],
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'dirs': ['usr', 'test']
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}
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moduleclass = 'lang'
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@ -15,8 +15,8 @@ source_urls = ['https://github.com/matplotlib/matplotlib/archive/']
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sources = ['v%(version)s.tar.gz']
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dependencies = [
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('freetype', '2.8', '', True),
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('libpng', '1.6.29', '', True),
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('freetype', '2.9.1', '-libpng-1.6.34', True),
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('libpng', '1.6.34', '', True),
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('python-dateutil', '2.6.1'),
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('numpy', '1.13.3'),
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('pyparsing', '2.2.0'),
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@ -18,7 +18,7 @@ dependencies = [
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('libjpeg-turbo', '1.5.1', '', True),
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('zlib', '1.2.11', '', True),
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('LibTIFF', '4.0.7', '', True),
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('freetype', '2.8', '', True),
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('freetype', '2.9.1', '-libpng-1.6.34', True),
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]
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options = {'modulename': 'PIL'}
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@ -3,7 +3,7 @@
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easyblock = 'ConfigureMakePythonPackage'
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name = 'PyQt5'
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version = '5.10'
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version = '5.10.1'
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homepage = 'http://www.riverbankcomputing.co.uk/software/pyqt'
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description = 'PyQt5 is a set of Python bindings for v5 of the Qt application framework from The Qt Company.'
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@ -15,8 +15,8 @@ source_urls = [
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sources = ['%(name)s_gpl-%(version)s.tar.gz']
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dependencies = [
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('SIP', '4.19.6'),
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('Qt5', '5.8.0', '', ('GCC', '6.3.0-2.27')),
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('SIP', '4.19.8'),
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('Qt5', '5.11.1', '', True),
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]
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configopts = "configure.py --confirm-license"
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56
p/PyQt5/PyQt5-5.11.3-Python-3.6.eb
Normal file
56
p/PyQt5/PyQt5-5.11.3-Python-3.6.eb
Normal file
@ -0,0 +1,56 @@
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# IT4Innovations 2018
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easyblock = 'Bundle'
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name = 'PyQt5'
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version = '5.11.3'
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homepage = 'http://www.riverbankcomputing.co.uk/software/pyqt'
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description = """PyQt5 is a set of Python bindings for v5 of the Qt application framework from The Qt Company."""
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toolchain = {'name': 'Py', 'version': '3.6'}
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dependencies = [
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('Qt5', '5.11.1', '', True),
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]
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default_easyblock = 'ConfigureMakePythonPackage'
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pylibdir = '%(installdir)s/lib/python3.6/site-packages'
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||||
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sip_configopts = "configure.py --bindir %%(installdir)s/bin --incdir %%(installdir)s/include --destdir %s" % pylibdir
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# required for PyQt5, cfr. http://pyqt.sourceforge.net/Docs/PyQt5/installation.html#downloading-sip
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# and http://pyqt.sourceforge.net/Docs/sip4/using.html#ref-private-sip
|
||||
sip_configopts += " --sip-module PyQt5.sip"
|
||||
|
||||
sipver = '4.19.13'
|
||||
components = [
|
||||
('SIP', sipver, {
|
||||
'source_urls': ['http://sourceforge.net/projects/pyqt/files/sip/sip-%s' % sipver],
|
||||
'sources': [SOURCELOWER_TAR_GZ],
|
||||
'checksums': ['e353a7056599bf5fbd5d3ff9842a6ab2ea3cf4e0304a0f925ec5862907c0d15e'],
|
||||
'start_dir': 'sip-%s' % sipver,
|
||||
'configopts': sip_configopts,
|
||||
'options': {'modulename': 'PyQt5.sip'},
|
||||
}),
|
||||
(name, version, {
|
||||
'source_urls': ['http://sourceforge.net/projects/pyqt/files/PyQt5/PyQt-%(version)s'],
|
||||
'sources': ['%(name)s_gpl-%(version)s.tar.gz'],
|
||||
'checksums': ['c9b57d15601d436faf35dacf8e0acefa220194829a653e771e80b189b3261073'],
|
||||
'start_dir': 'PyQt5_gpl-%(version)s',
|
||||
'preconfigopts': "export PATH=%(installdir)s/bin:$PATH && ",
|
||||
'configopts': "configure.py --confirm-license --verbose --destdir=%s --no-sip-files --no-stubs" % pylibdir,
|
||||
'options': {'modulename': 'PyQt5.QtCore'},
|
||||
}),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/sip', 'include/sip.h', 'lib/python3.6/site-packages/sipconfig.py',
|
||||
'lib/python3.6/site-packages/sipdistutils.py',
|
||||
'lib/python3.6/site-packages/PyQt5/sip.%s' % SHLIB_EXT],
|
||||
'dirs': [],
|
||||
}
|
||||
|
||||
modextrapaths = {'PYTHONPATH': 'lib/python3.6/site-packages'}
|
||||
|
||||
moduleclass = 'vis'
|
||||
36
q/Qt5/Qt5-5.11.1.eb
Normal file
36
q/Qt5/Qt5-5.11.1.eb
Normal file
@ -0,0 +1,36 @@
|
||||
# IT4Innovation 2018
|
||||
|
||||
easyblock = 'EB_Qt'
|
||||
|
||||
name = 'Qt5'
|
||||
version = '5.11.1'
|
||||
|
||||
homepage = 'http://qt.io/'
|
||||
description = "Qt is a comprehensive cross-platform C++ application framework."
|
||||
|
||||
toolchain = {'name': 'dummy', 'version': ''}
|
||||
|
||||
source_urls = [
|
||||
'http://download.qt.io/official_releases/qt/%(version_major_minor)s/%(version)s/single/',
|
||||
'http://download.qt.io/archive/qt/%(version_major_minor)s/%(version)s/single/']
|
||||
sources = ['qt-everywhere-src-%(version)s.tar.xz']
|
||||
|
||||
patches = ['Qt5-5.11.1.patch']
|
||||
|
||||
builddependencies = [
|
||||
('pkg-config', '0.29.2'),
|
||||
]
|
||||
|
||||
# qtgamepad needs recent kernel/libevdev (fails on RHEL 6.x)
|
||||
#configopts = '-sbkip qtgamepad'
|
||||
platform = 'linux-g++-64'
|
||||
|
||||
dependencies = [
|
||||
('GLib', '2.57.1'),
|
||||
('libpng', '1.6.34'),
|
||||
('X11', '20170314'),
|
||||
('libGLU', '9.0.0'),
|
||||
('Mesa', '18.3.1'),
|
||||
]
|
||||
|
||||
moduleclass = 'devel'
|
||||
27
q/Qt5/Qt5-5.11.1.patch
Normal file
27
q/Qt5/Qt5-5.11.1.patch
Normal file
@ -0,0 +1,27 @@
|
||||
--- qtlocation/src/location/declarativemaps/qdeclarativegeomap.cpp.orig 2018-12-17 08:38:58.421017265 +0100
|
||||
+++ qtlocation/src/location/declarativemaps/qdeclarativegeomap.cpp 2018-12-17 08:36:57.901022626 +0100
|
||||
@@ -694,11 +694,11 @@
|
||||
QImage copyrightImage;
|
||||
if (!m_initialized && width() > 0 && height() > 0) {
|
||||
QMetaObject::Connection copyrightStringCatcherConnection =
|
||||
- connect(m_map,
|
||||
+ connect(m_map.data(),
|
||||
QOverload<const QString &>::of(&QGeoMap::copyrightsChanged),
|
||||
[©rightString](const QString ©){ copyrightString = copy; });
|
||||
QMetaObject::Connection copyrightImageCatcherConnection =
|
||||
- connect(m_map,
|
||||
+ connect(m_map.data(),
|
||||
QOverload<const QImage &>::of(&QGeoMap::copyrightsChanged),
|
||||
[©rightImage](const QImage ©){ copyrightImage = copy; });
|
||||
m_map->setViewportSize(QSize(width(), height()));
|
||||
@@ -719,8 +719,8 @@
|
||||
emit m_map->copyrightsChanged(copyrightImage);
|
||||
|
||||
|
||||
- connect(m_map, &QGeoMap::sgNodeChanged, this, &QQuickItem::update);
|
||||
- connect(m_map, &QGeoMap::cameraCapabilitiesChanged, this, &QDeclarativeGeoMap::onCameraCapabilitiesChanged);
|
||||
+ connect(m_map.data(), &QGeoMap::sgNodeChanged, this, &QQuickItem::update);
|
||||
+ connect(m_map.data(), &QGeoMap::cameraCapabilitiesChanged, this, &QDeclarativeGeoMap::onCameraCapabilitiesChanged);
|
||||
|
||||
// This prefetches a buffer around the map
|
||||
m_map->prefetchData();
|
||||
@ -3,7 +3,7 @@
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'SIP'
|
||||
version = '4.19.6'
|
||||
version = '4.19.8'
|
||||
|
||||
homepage = 'http://www.riverbankcomputing.com/software/sip/'
|
||||
description = """SIP is a tool that makes it very easy to create Python bindings for C and C++ libraries."""
|
||||
@ -12,7 +12,7 @@ toolchain = {'name': 'Py', 'version': '3.6'}
|
||||
|
||||
sources = ['sip-%(version)s-cp36-cp36m-manylinux1_x86_64.whl']
|
||||
source_urls = [
|
||||
'https://pypi.python.org/packages/8e/9e/9587f4519fa2aec51e3419649e01b3717ed2e7556a461762e71e3aeea2db']
|
||||
'https://files.pythonhosted.org/packages/8a/ea/d317ce5696dda4df7c156cd60447cda22833b38106c98250eae1451f03ec/']
|
||||
|
||||
use_pip = True
|
||||
unpack_sources = False
|
||||
@ -26,6 +26,8 @@ dependencies = [
|
||||
('dask', '0.17.0'),
|
||||
('toolz', '0.9.0'),
|
||||
('PyWavelets', '0.5.2'),
|
||||
('Tk', '8.6.6', '', True),
|
||||
('Cython', '0.27.3'),
|
||||
]
|
||||
|
||||
options = {'modulename': 'skimage'}
|
||||
|
||||
38
s/scikit-image/scikit-image-0.14.1-Py-3.6.eb
Normal file
38
s/scikit-image/scikit-image-0.14.1-Py-3.6.eb
Normal file
@ -0,0 +1,38 @@
|
||||
# IT4Innovations 2018
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'scikit-image'
|
||||
version = '0.14.1'
|
||||
|
||||
homepage = 'http://scikit-learn.org/stable/index.html'
|
||||
description = """Scikit-learn integrates machine learning algorithms in the tightly-knit scientific Python world,
|
||||
building upon numpy, scipy, and matplotlib. As a machine-learning module,
|
||||
it provides versatile tools for data mining and analysis in any field of science and engineering.
|
||||
It strives to be simple and efficient, accessible to everybody, and reusable in various contexts."""
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '3.6'}
|
||||
|
||||
source_urls = [PYPI_SOURCE]
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
|
||||
dependencies = [
|
||||
('matplotlib', '2.1.1'),
|
||||
('numpy', '1.13.3'),
|
||||
('scipy', '1.0.0'),
|
||||
('six', '1.11.0'),
|
||||
('networkx', '2.1'),
|
||||
('Pillow', '5.0.0'),
|
||||
('dask', '0.17.0'),
|
||||
('toolz', '0.9.0'),
|
||||
('PyWavelets', '0.5.2'),
|
||||
('Tk', '8.6.6', '', True),
|
||||
('Cython', '0.27.3'),
|
||||
]
|
||||
|
||||
options = {'modulename': 'skimage'}
|
||||
|
||||
sanity_check_paths = {'files': [], 'dirs': [
|
||||
'lib/python3.6/site-packages/scikit_image-%(version)s-py3.6-linux-x86_64.egg'], }
|
||||
|
||||
moduleclass = 'python'
|
||||
@ -21,6 +21,7 @@ dependencies = [
|
||||
('numpy', '1.13.3'),
|
||||
('scipy', '1.0.0'),
|
||||
('scikit-image', '0.13.1'),
|
||||
('Tk', '8.6.6', '', True),
|
||||
]
|
||||
|
||||
options = {'modulename': 'sklearn'}
|
||||
|
||||
34
s/scikit-learn/scikit-learn-0.20.1-Py-3.6.eb
Normal file
34
s/scikit-learn/scikit-learn-0.20.1-Py-3.6.eb
Normal file
@ -0,0 +1,34 @@
|
||||
# IT4Innovations 2018
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'scikit-learn'
|
||||
version = '0.20.1'
|
||||
|
||||
homepage = 'http://scikit-learn.org/stable/index.html'
|
||||
description = """Scikit-learn integrates machine learning algorithms in the tightly-knit scientific Python world,
|
||||
building upon numpy, scipy, and matplotlib. As a machine-learning module,
|
||||
it provides versatile tools for data mining and analysis in any field of science and engineering.
|
||||
It strives to be simple and efficient, accessible to everybody, and reusable in various contexts."""
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '3.6'}
|
||||
|
||||
source_urls = [PYPI_SOURCE]
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
|
||||
dependencies = [
|
||||
('matplotlib', '2.1.1'),
|
||||
('numpy', '1.13.3'),
|
||||
('scipy', '1.0.0'),
|
||||
('scikit-image', '0.14.1'),
|
||||
('Tk', '8.6.6', '', True),
|
||||
]
|
||||
|
||||
options = {'modulename': 'sklearn'}
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python3.6/site-packages/sklearn'],
|
||||
}
|
||||
|
||||
moduleclass = 'python'
|
||||
46
s/sqsgenerator/sqsgenerator-20190102-Py-3.6.eb
Normal file
46
s/sqsgenerator/sqsgenerator-20190102-Py-3.6.eb
Normal file
@ -0,0 +1,46 @@
|
||||
# IT4Innovations 2019
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'sqsgenerator'
|
||||
version = '20190102'
|
||||
|
||||
homepage = 'https://github.com/dnoeger/sqsgenerator'
|
||||
description = """This package is a Special Quasirandom Structure generator written in Python3/Cython.
|
||||
Please note that the programm currently only works with Python 3."""
|
||||
|
||||
toolchain = {'name': 'Py', 'version': '3.6'}
|
||||
|
||||
#source_urls = ['https://github.com/dnoeger/sqsgenerator/archive/']
|
||||
sources = ['sqsgenerator-20190102.tar.gz']
|
||||
|
||||
#patches = ['sqsgenerator-20180823-Py-3.6.patch']
|
||||
|
||||
dependencies = [
|
||||
('Cython', '0.27.3'),
|
||||
('pymatgen', '2018.1.29'),
|
||||
('GMP', '6.1.2', '', True),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [
|
||||
'bin/chardetect',
|
||||
'bin/cygdb',
|
||||
'bin/cython',
|
||||
'bin/cythonize',
|
||||
'bin/f2py',
|
||||
'bin/feff_input_generation',
|
||||
'bin/feff_plot_cross_section',
|
||||
'bin/feff_plot_dos',
|
||||
'bin/gaussian_analyzer',
|
||||
'bin/get_environment',
|
||||
'bin/isympy',
|
||||
'bin/pmg',
|
||||
'bin/pydii',
|
||||
'bin/sqsgenerator',
|
||||
'bin/tabulate'],
|
||||
'dirs': [
|
||||
'bin',
|
||||
'lib']}
|
||||
|
||||
moduleclass = 'lang'
|
||||
64
v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-VTST.eb
Normal file
64
v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-VTST.eb
Normal file
@ -0,0 +1,64 @@
|
||||
# IT4Innovations 2018
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'VASP'
|
||||
version = '5.4.4'
|
||||
versionsuffix = '-mkl=cluster-VTST'
|
||||
|
||||
homepage = 'http://www.vasp.at'
|
||||
description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale
|
||||
materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
|
||||
from first principles.
|
||||
|
||||
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
|
||||
|
||||
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'pic': True, 'usempi': True}
|
||||
|
||||
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
|
||||
# how to get access to the code
|
||||
sources = ['%(namelower)s.%(version)s-VTST.tar.gz']
|
||||
|
||||
#checksums = ['8ac646b108f974371eef398973373bf6']
|
||||
|
||||
dependencies = [
|
||||
('zlib', '1.2.11', '', True),
|
||||
]
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
|
||||
|
||||
# path to libfftw3xf_intel.a is hardcoded in makefile.include
|
||||
prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
|
||||
|
||||
# remove mkl flag to prevent mixing dynamic libs with the static libs in
|
||||
# LIBBLACS/SCALAPACK
|
||||
prebuildopts += 'sed -i "s|-mkl=sequential|-mkl=cluster|" makefile.include && '
|
||||
|
||||
# OFLAG = -O2 -xAVX
|
||||
prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O3 -xAVX|" makefile.include && '
|
||||
|
||||
# objects add MKLROOT
|
||||
prebuildopts += 'sed -i "s|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$\(MKLROOT\)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
#prebuildopts += 'exit 1'
|
||||
|
||||
buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'
|
||||
|
||||
parallel = 1
|
||||
|
||||
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
modluafooter = 'add_property("state","license")'
|
||||
|
||||
moduleclass = 'phys'
|
||||
Loading…
x
Reference in New Issue
Block a user