diff --git a/c/ChronusQ/ChronusQ-20180802-foss-2017a.eb b/c/ChronusQ/ChronusQ-20180802-foss-2017a.eb deleted file mode 100644 index 71b85d65..00000000 --- a/c/ChronusQ/ChronusQ-20180802-foss-2017a.eb +++ /dev/null @@ -1,44 +0,0 @@ -# IT4Innovations 2018 - -easyblock = 'CMakeMake' - -name = 'ChronusQ' -version = '20180802' - -homepage = 'https://github.com/liresearchgroup/chronusq_public' -description = """ChronusQ is a high-performance computational chemistry software package - with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods.""" - -toolchain = {'name': 'foss', 'version': '2017a'} -toolchainopts = {'usempi': True} - -source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/'] -sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip'] - -dependencies = [ - ('HDF5', '1.10.1'), - ('Boost', '1.66.0', '-Py-2.7'), - ('Eigen', '3.3.3', '', True), - ('mkl', '2017.4.239', '', True), -] - -builddependencies = [ - ('CMake', '3.9.0', '', True), -] - -maxparallel = 1 - -prebuildopts = 'bin/buildlibint 28 && ' - -configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN " -configopts += "-DBOOST_ROOT=$EBROOTBOOST " -configopts += "-DBOOST_ROOT=$EBROOTHDF5 " -configopts += "-DOPENBLAS_TARGET=HASWELL " -#configopts += "-DCQ_ENABLE_MPI=ON " - -sanity_check_paths = { - 'files': [], - 'dirs': ['bin'] -} - -moduleclass = 'chem' diff --git a/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb b/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb deleted file mode 100644 index 23c9a4a4..00000000 --- a/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb +++ /dev/null @@ -1,48 +0,0 @@ -# IT4Innovations 2018 - -easyblock = 'CMakeMake' - -name = 'ChronusQ' -version = '20180802' - -homepage = 'https://github.com/liresearchgroup/chronusq_public' -description = """ChronusQ is a high-performance computational chemistry software package - with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods.""" - -toolchain = {'name': 'intel', 'version': '2017a'} -toolchainopts = {'usempi': True} - -source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/'] -sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip'] - -dependencies = [ - ('HDF5', '1.8.18', '-serial'), - ('Boost', '1.63.0'), - ('Eigen', '3.3.3', '', True), -] - -builddependencies = [ - ('CMake', '3.9.0', '', True), -] - -#separate_build_dir = True - -maxparallel = 1 - -srcdir = '..' - -preconfigopts = "mkdir build && cd build && " - -prebuildopts = 'bin/buildlibint 28 && cd build && ' - -configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN " -configopts += "-DBOOST_ROOT=$EBROOTBOOST " -configopts += "-DBOOST_ROOT=$EBROOTHDF5 " -#configopts += "-DCQ_ENABLE_MPI=ON " - -sanity_check_paths = { - 'files': [], - 'dirs': ['bin'] -} - -moduleclass = 'chem' diff --git a/c/ChronusQ/ChronusQ-20180802-intel-2017c.eb b/c/ChronusQ/ChronusQ-20180802-intel-2017c.eb index c72c4a28..c39ed513 100644 --- a/c/ChronusQ/ChronusQ-20180802-intel-2017c.eb +++ b/c/ChronusQ/ChronusQ-20180802-intel-2017c.eb @@ -4,7 +4,6 @@ easyblock = 'CMakeMake' name = 'ChronusQ' version = '20180802' -versionsuffix = '-test' homepage = 'https://github.com/liresearchgroup/chronusq_public' description = """ChronusQ is a high-performance computational chemistry software package @@ -19,11 +18,12 @@ sources = ['chronusq_public.tar.gz'] dependencies = [ ('HDF5', '1.10.1', '-serial', ('GCC', '6.3.0-2.27')), ('Boost', '1.68.0', '-serial'), - ('Eigen', '3.3.5', '', ('GCC', '6.3.0-2.27')), + ('Eigen', '3.3.7', '', True), + ('Szip', '2.1.1', '', ('GCC', '6.3.0-2.27')), ] builddependencies = [ - ('CMake', '3.11.4', '', ('GCC', '6.3.0-2.27')), + ('CMake', '3.13.1', '', True), ] separate_build_dir = True @@ -39,7 +39,7 @@ install_cmd = "cp -a src/ %(installdir)s/src" sanity_check_paths = { 'files': [], - 'dirs': ['bin'] + 'dirs': ['include', 'src', 'tests'] } moduleclass = 'chem' diff --git a/e/EasyBuild/EasyBuild-3.7.1-develop.eb b/e/EasyBuild/EasyBuild-3.7.1-develop.eb new file mode 100644 index 00000000..d0d10f3c --- /dev/null +++ b/e/EasyBuild/EasyBuild-3.7.1-develop.eb @@ -0,0 +1,41 @@ +# IT4Innovations 2018 + +easyblock = 'EB_EasyBuildMeta' + +name = 'EasyBuild' +version = '3.7.1' +versionsuffix = '-develop' + +homepage = 'https://easybuilders.github.io/easybuild' +description = """EasyBuild is a software build and installation framework + written in Python that allows you to install software in a structured, + repeatable and robust way.""" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = [ + # vsc-install + 'https://files.pythonhosted.org/packages/b6/03/becd813f5c4e8890254c79db8d2558b658f5a3ab52157bc0c077c6c9beea/', + # vsc-base + 'https://files.pythonhosted.org/packages/62/e5/589612e47255627e4752d99018ae7cff8f49ab0fa6b4ba7b2226a76a05d3/', + # easybuild-framework + 'https://files.pythonhosted.org/packages/0a/4f/6f627e1ae8a99676c62267f7fb5c14d5ff6e3d8e004b1f5307885711099a/', + # easybuild-easyblocks + 'https://files.pythonhosted.org/packages/b7/02/149659f66677254e7f525bede61ad4f35b9787534298b9ff841fbc64ec87/', + # easybuild-easyconfigs + 'https://files.pythonhosted.org/packages/a9/89/8ee3e06e64b06ada47a78bc2ce234e23f54dac5d5cb649fd613ec9435154/', +] +sources = [ + 'vsc-install-0.11.2.tar.gz', + 'vsc-base-2.8.3.tar.gz', + 'easybuild-framework-%(version)s.tar.gz', + 'easybuild-easyblocks-%(version)s.tar.gz', + 'easybuild-easyconfigs-%(version)s.tar.gz', +] + +# order matters a lot, to avoid having dependencies auto-resolved (--no-deps easy_install option doesn't work?) +# EasyBuild is a (set of) Python packages, so it depends on Python +# usually, we want to use the system Python, so no actual Python dependency is listed +allow_system_deps = [('Python', SYS_PYTHON_VERSION)] + +moduleclass = 'tools' diff --git a/e/Eigen/Eigen-3.3.7.eb b/e/Eigen/Eigen-3.3.7.eb new file mode 100644 index 00000000..caead0d1 --- /dev/null +++ b/e/Eigen/Eigen-3.3.7.eb @@ -0,0 +1,19 @@ +# IT4Innovations 2018 + +name = 'Eigen' +version = '3.3.7' + +homepage = 'http://eigen.tuxfamily.org/index.php?title=Main_Page' +description = """Eigen is a C++ template library for linear algebra: + matrices, vectors, numerical solvers, and related algorithms.""" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = ['http://bitbucket.org/%(namelower)s/%(namelower)s/get'] +sources = ['%(version)s.tar.bz2'] + +dependencies = [ + ('CMake', '3.13.1'), +] + +moduleclass = 'math' diff --git a/j/JAVA/Java-1.9.0+181.eb b/j/JAVA/Java-1.9.0+181.eb index d60a4b17..3c0c562e 100644 --- a/j/JAVA/Java-1.9.0+181.eb +++ b/j/JAVA/Java-1.9.0+181.eb @@ -11,4 +11,8 @@ toolchain = {'name': 'dummy', 'version': ''} # http://www.oracle.com/technetwork/java/javase/downloads/index.html sources = ['jdk-9_linux-x64_bin.tar.gz'] +dependencies = [ + ('X11', '20170314'), +] + moduleclass = 'lang' diff --git a/j/Julia/Julia-1.0.1-intel-2017c-Py-2.7.eb b/j/Julia/Julia-1.0.1-intel-2017c-Py-2.7.eb deleted file mode 100644 index 6469a191..00000000 --- a/j/Julia/Julia-1.0.1-intel-2017c-Py-2.7.eb +++ /dev/null @@ -1,41 +0,0 @@ -# IT4Innovations 2018 - -easyblock = 'MakeCp' - -name = 'Julia' -version = '1.0.1' - -homepage = 'http://julialang.org' -description = """Julia is a high-level, high-performance dynamic programming language for technical computing, - with syntax that is familiar to users of other technical computing environments. - It provides a sophisticated compiler, distributed parallel execution, numerical accuracy, - and an extensive mathematical function library. Julia’s Base library, largely written in Julia itself, - also integrates mature, best-of-breed open source C and Fortran libraries for linear algebra, random number generation - , signal processing, and string processing. In addition, the Julia developer community is contributing a number of external - packages through Julia’s built-in package manager at a rapid pace. IJulia, a collaboration between the Jupyter and Julia communities, - provides a powerful browser-based graphical notebook interface to Julia.""" - -toolchain = {'name': 'intel', 'version': '2017c'} - -source_urls = ['https://github.com/JuliaLang/julia/releases/download/v%(version)s/'] -sources = ['%(name)s-%(version)s.tar.gz'] - -dependencies = [ - ('Py', '2.7', '', True), - ('git', '2.18.0', '', True), - ('CMake', '3.11.4', '-GCC-6.3.0-2.27', True) -] - -buildopts = 'MARCH=native USE_INTEL_MKL=1 USE_INTEL_MKL_FFT=1 USE_INTEL_LIBM=1 USEICC=1 USEICC=1 USEIFC=1' -#buildopts = 'MARCH=native' - -files_to_copy = ['usr/*'] - -parallel = 1 - -sanity_check_paths = { - 'files': ['bin/julia'], - 'dirs': [] -} - -moduleclass = 'math' diff --git a/j/Julia/Julia-snapshot-intel-2015b-Python-2.7.9.eb b/j/Julia/Julia-snapshot-intel-2015b-Python-2.7.9.eb deleted file mode 100644 index 7c5099f5..00000000 --- a/j/Julia/Julia-snapshot-intel-2015b-Python-2.7.9.eb +++ /dev/null @@ -1,33 +0,0 @@ -easyblock = 'MakeCp' - -name = 'Julia' -version = 'snapshot' - -homepage = 'http://julialang.org' -description = """Julia is a high-level, high-performance dynamic programming language for technical computing, - with syntax that is familiar to users of other technical computing environments. - It provides a sophisticated compiler, distributed parallel execution, numerical accuracy, - and an extensive mathematical function library. Julia’s Base library, largely written in Julia itself, - also integrates mature, best-of-breed open source C and Fortran libraries for linear algebra, random number generation - , signal processing, and string processing. In addition, the Julia developer community is contributing a number of external - packages through Julia’s built-in package manager at a rapid pace. IJulia, a collaboration between the Jupyter and Julia communities, - provides a powerful browser-based graphical notebook interface to Julia.""" - -toolchain = {'name': 'intel', 'version': '2015b'} -dependencies = [('Python', '2.7.9')] - -source_urls = ['https://github.com/JuliaLang/julia/archive/'] -sources = ['master.zip'] - -checksums = ['3d2457b88f5ebcca067ef9f374b16066'] - -buildopts = 'MARCH=native USE_INTEL_MKL=1 USE_INTEL_MKL_FFT=1 USE_INTEL_LIBM=1 USEICC=1 USEICC=1 USEIFC=1' - -files_to_copy = ['usr/*'] - -sanity_check_paths = { - 'files': ['bin/julia'], - 'dirs': [] -} - -moduleclass = 'math' diff --git a/j/Julia/Julia-snapshot-foss-2015g-Python-2.7.9.eb b/j/JuliaLang/JuliaLang-1.0.3.eb similarity index 69% rename from j/Julia/Julia-snapshot-foss-2015g-Python-2.7.9.eb rename to j/JuliaLang/JuliaLang-1.0.3.eb index ce08b3d5..677fdae2 100644 --- a/j/Julia/Julia-snapshot-foss-2015g-Python-2.7.9.eb +++ b/j/JuliaLang/JuliaLang-1.0.3.eb @@ -1,7 +1,9 @@ +# IT4Innovations 2019 + easyblock = 'MakeCp' -name = 'Julia' -version = 'snapshot' +name = 'JuliaLang' +version = '1.0.3' homepage = 'http://julialang.org' description = """Julia is a high-level, high-performance dynamic programming language for technical computing, @@ -13,23 +15,31 @@ description = """Julia is a high-level, high-performance dynamic programming lan packages through Julia’s built-in package manager at a rapid pace. IJulia, a collaboration between the Jupyter and Julia communities, provides a powerful browser-based graphical notebook interface to Julia.""" -toolchain = {'name': 'foss', 'version': '2015g'} -dependencies = [('Python', '2.7.9')] +toolchain = {'name': 'dummy', 'version': ''} source_urls = ['https://github.com/JuliaLang/julia/archive/'] -sources = ['master.zip'] +sources = ['v%(version)s.tar.gz'] -checksums = ['3d2457b88f5ebcca067ef9f374b16066'] +builddependencies = [ + ('CMake', '3.13.1') +] -buildopts = 'MARCH=native USE_SYSTEM_FFTW=1 USE_SYSTEM_BLAS=1 USE_SYSTEM_LAPACK=1 LIBBLAS=-lopenblas LIBBLASNAME=libopenblas' +dependencies = [ + ('git', '2.19.1') +] -parallel = 1 +buildopts = 'O=%(installdir)s' -files_to_copy = ['usr/*'] +skipsteps = ['install'] +files_to_copy = ["tests/"] -sanity_check_paths = { - 'files': ['bin/julia'], - 'dirs': [] +modextravars = { + 'PATH': '%(installdir)s', } -moduleclass = 'math' +sanity_check_paths = { + 'files': ['julia'], + 'dirs': ['usr', 'test'] +} + +moduleclass = 'lang' diff --git a/m/matplotlib/matplotlib-2.1.1-Py-3.6.eb b/m/matplotlib/matplotlib-2.1.1-Py-3.6.eb index da5f266e..83a5b758 100644 --- a/m/matplotlib/matplotlib-2.1.1-Py-3.6.eb +++ b/m/matplotlib/matplotlib-2.1.1-Py-3.6.eb @@ -15,8 +15,8 @@ source_urls = ['https://github.com/matplotlib/matplotlib/archive/'] sources = ['v%(version)s.tar.gz'] dependencies = [ - ('freetype', '2.8', '', True), - ('libpng', '1.6.29', '', True), + ('freetype', '2.9.1', '-libpng-1.6.34', True), + ('libpng', '1.6.34', '', True), ('python-dateutil', '2.6.1'), ('numpy', '1.13.3'), ('pyparsing', '2.2.0'), diff --git a/p/Pillow/Pillow-5.0.0-Py-3.6.eb b/p/Pillow/Pillow-5.0.0-Py-3.6.eb index 95aa8777..2cdaff53 100644 --- a/p/Pillow/Pillow-5.0.0-Py-3.6.eb +++ b/p/Pillow/Pillow-5.0.0-Py-3.6.eb @@ -18,7 +18,7 @@ dependencies = [ ('libjpeg-turbo', '1.5.1', '', True), ('zlib', '1.2.11', '', True), ('LibTIFF', '4.0.7', '', True), - ('freetype', '2.8', '', True), + ('freetype', '2.9.1', '-libpng-1.6.34', True), ] options = {'modulename': 'PIL'} diff --git a/p/PyQt5/PyQt5-5.10-Py-3.6.eb b/p/PyQt5/PyQt5-5.10.1-Py-3.6.eb similarity index 90% rename from p/PyQt5/PyQt5-5.10-Py-3.6.eb rename to p/PyQt5/PyQt5-5.10.1-Py-3.6.eb index 8ca40db6..78a6c741 100644 --- a/p/PyQt5/PyQt5-5.10-Py-3.6.eb +++ b/p/PyQt5/PyQt5-5.10.1-Py-3.6.eb @@ -3,7 +3,7 @@ easyblock = 'ConfigureMakePythonPackage' name = 'PyQt5' -version = '5.10' +version = '5.10.1' homepage = 'http://www.riverbankcomputing.co.uk/software/pyqt' description = 'PyQt5 is a set of Python bindings for v5 of the Qt application framework from The Qt Company.' @@ -15,8 +15,8 @@ source_urls = [ sources = ['%(name)s_gpl-%(version)s.tar.gz'] dependencies = [ - ('SIP', '4.19.6'), - ('Qt5', '5.8.0', '', ('GCC', '6.3.0-2.27')), + ('SIP', '4.19.8'), + ('Qt5', '5.11.1', '', True), ] configopts = "configure.py --confirm-license" diff --git a/p/PyQt5/PyQt5-5.11.3-Python-3.6.eb b/p/PyQt5/PyQt5-5.11.3-Python-3.6.eb new file mode 100644 index 00000000..46d1d25e --- /dev/null +++ b/p/PyQt5/PyQt5-5.11.3-Python-3.6.eb @@ -0,0 +1,56 @@ +# IT4Innovations 2018 + +easyblock = 'Bundle' + +name = 'PyQt5' +version = '5.11.3' + +homepage = 'http://www.riverbankcomputing.co.uk/software/pyqt' +description = """PyQt5 is a set of Python bindings for v5 of the Qt application framework from The Qt Company.""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +dependencies = [ + ('Qt5', '5.11.1', '', True), +] + +default_easyblock = 'ConfigureMakePythonPackage' + +pylibdir = '%(installdir)s/lib/python3.6/site-packages' + +sip_configopts = "configure.py --bindir %%(installdir)s/bin --incdir %%(installdir)s/include --destdir %s" % pylibdir +# required for PyQt5, cfr. http://pyqt.sourceforge.net/Docs/PyQt5/installation.html#downloading-sip +# 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' diff --git a/q/Qt5/Qt5-5.11.1.eb b/q/Qt5/Qt5-5.11.1.eb new file mode 100644 index 00000000..454a7568 --- /dev/null +++ b/q/Qt5/Qt5-5.11.1.eb @@ -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' diff --git a/q/Qt5/Qt5-5.11.1.patch b/q/Qt5/Qt5-5.11.1.patch new file mode 100644 index 00000000..97baab36 --- /dev/null +++ b/q/Qt5/Qt5-5.11.1.patch @@ -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::of(&QGeoMap::copyrightsChanged), + [©rightString](const QString ©){ copyrightString = copy; }); + QMetaObject::Connection copyrightImageCatcherConnection = +- connect(m_map, ++ connect(m_map.data(), + QOverload::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(); diff --git a/s/SIP/SIP-4.19.6-Py-3.6.eb b/s/SIP/SIP-4.19.8-Py-3.6.eb similarity index 81% rename from s/SIP/SIP-4.19.6-Py-3.6.eb rename to s/SIP/SIP-4.19.8-Py-3.6.eb index d2b1bc5a..2e5fa59a 100644 --- a/s/SIP/SIP-4.19.6-Py-3.6.eb +++ b/s/SIP/SIP-4.19.8-Py-3.6.eb @@ -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 diff --git a/s/scikit-image/scikit-image-0.13.1-Py-3.6.eb b/s/scikit-image/scikit-image-0.13.1-Py-3.6.eb index 817853ec..6de02c37 100644 --- a/s/scikit-image/scikit-image-0.13.1-Py-3.6.eb +++ b/s/scikit-image/scikit-image-0.13.1-Py-3.6.eb @@ -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'} diff --git a/s/scikit-image/scikit-image-0.14.1-Py-3.6.eb b/s/scikit-image/scikit-image-0.14.1-Py-3.6.eb new file mode 100644 index 00000000..17a2edea --- /dev/null +++ b/s/scikit-image/scikit-image-0.14.1-Py-3.6.eb @@ -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' diff --git a/s/scikit-learn/scikit-learn-0.19.1-Py-3.6.eb b/s/scikit-learn/scikit-learn-0.19.1-Py-3.6.eb index 94b0c27b..90f0e219 100644 --- a/s/scikit-learn/scikit-learn-0.19.1-Py-3.6.eb +++ b/s/scikit-learn/scikit-learn-0.19.1-Py-3.6.eb @@ -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'} diff --git a/s/scikit-learn/scikit-learn-0.20.1-Py-3.6.eb b/s/scikit-learn/scikit-learn-0.20.1-Py-3.6.eb new file mode 100644 index 00000000..f6f6532b --- /dev/null +++ b/s/scikit-learn/scikit-learn-0.20.1-Py-3.6.eb @@ -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' diff --git a/s/sqsgenerator/sqsgenerator-20190102-Py-3.6.eb b/s/sqsgenerator/sqsgenerator-20190102-Py-3.6.eb new file mode 100644 index 00000000..abe52df9 --- /dev/null +++ b/s/sqsgenerator/sqsgenerator-20190102-Py-3.6.eb @@ -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' diff --git a/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-VTST.eb b/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-VTST.eb new file mode 100644 index 00000000..5ddd3af9 --- /dev/null +++ b/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-VTST.eb @@ -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'