diff --git a/c/CGAL/CGAL-5.2-gompi-2020b.eb b/c/CGAL/CGAL-5.2-gompi-2020b.eb new file mode 100644 index 00000000..154bffdd --- /dev/null +++ b/c/CGAL/CGAL-5.2-gompi-2020b.eb @@ -0,0 +1,41 @@ +# IT4Innovtions +# LK 2021 + +name = 'CGAL' +version = '5.2' + +homepage = 'https://www.cgal.org/' +description = """The goal of the CGAL Open Source Project is to provide easy access to efficient + and reliable geometric algorithms in the form of a C++ library.""" + +toolchain = {'name': 'gompi', 'version': '2020b'} +toolchainopts = {'strict': True} + +source_urls = ['https://github.com/CGAL/cgal/releases/download/v%(version)s/'] +sources = [SOURCE_TAR_XZ] +checksums = ['744c86edb6e020ab0238f95ffeb9cf8363d98cde17ebb897d3ea93dac4145923'] + +builddependencies = [ + ('CMake', '3.18.4'), + ('Eigen', '3.3.8'), +] + +dependencies = [ + ('zlib', '1.2.11'), + ('Python', '3.8.6'), + ('Boost', '1.74.0'), + ('MPFR', '4.1.0'), + ('GMP', '6.2.0'), + ('Mesa', '20.2.1'), + ('libGLU', '9.0.1'), + ('Qt5', '5.14.2'), +] + +configopts = "-DCGAL_HEADER_ONLY=OFF " +configopts += "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT +configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT +configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " +configopts += "-DWITH_GMPXX=ON -DWITH_LAPACK=ON -DWITH_BLAS=ON " + +moduleclass = 'numlib' diff --git a/c/CGAL/CGAL-5.2-iimpi-2020b.eb b/c/CGAL/CGAL-5.2-iimpi-2020b.eb new file mode 100644 index 00000000..5ca7e25e --- /dev/null +++ b/c/CGAL/CGAL-5.2-iimpi-2020b.eb @@ -0,0 +1,41 @@ +# IT4Innovtions +# LK 2021 + +name = 'CGAL' +version = '5.2' + +homepage = 'https://www.cgal.org/' +description = """The goal of the CGAL Open Source Project is to provide easy access to efficient + and reliable geometric algorithms in the form of a C++ library.""" + +toolchain = {'name': 'iimpi', 'version': '2020b'} +toolchainopts = {'strict': True} + +source_urls = ['https://github.com/CGAL/cgal/releases/download/v%(version)s/'] +sources = [SOURCE_TAR_XZ] +checksums = ['744c86edb6e020ab0238f95ffeb9cf8363d98cde17ebb897d3ea93dac4145923'] + +builddependencies = [ + ('CMake', '3.18.4'), + ('Eigen', '3.3.8'), +] + +dependencies = [ + ('zlib', '1.2.11'), + ('Python', '3.8.6'), + ('Boost', '1.74.0'), + ('MPFR', '4.1.0'), + ('GMP', '6.2.0'), + ('Mesa', '20.2.1'), + ('libGLU', '9.0.1'), + ('Qt5', '5.14.2'), +] + +configopts = "-DCGAL_HEADER_ONLY=OFF " +configopts += "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include\;$EBROOTLIBGLU/include " +configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT +configopts += "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT +configopts += "-DWITH_ZLIB=ON -DWITH_MPFR=ON -DWITH_OpenGL=ON -DWITH_Eigen3=ON " +configopts += "-DWITH_GMPXX=ON -DWITH_LAPACK=ON -DWITH_BLAS=ON " + +moduleclass = 'numlib' diff --git a/g/gnuplot/gnuplot-5.4.1-GCCcore-10.2.0.eb b/g/gnuplot/gnuplot-5.4.1-GCCcore-10.2.0.eb new file mode 100644 index 00000000..98c87e30 --- /dev/null +++ b/g/gnuplot/gnuplot-5.4.1-GCCcore-10.2.0.eb @@ -0,0 +1,48 @@ +# IT4Innovations +# # LK 2021 + +easyblock = 'ConfigureMake' + +name = 'gnuplot' +version = '5.4.1' + +homepage = 'http://gnuplot.sourceforge.net/' +description = """Portable interactive, function plotting utility""" + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} + +source_urls = [('https://sourceforge.net/projects/gnuplot/files/gnuplot/%(version)s', 'download')] +sources = [SOURCE_TAR_GZ] +checksums = ['6b690485567eaeb938c26936e5e0681cf70c856d273cc2c45fabf64d8bc6590e'] + +builddependencies = [ + ('binutils', '2.35'), + ('pkg-config', '0.29.2'), + ('Autotools', '20200321'), +] + +dependencies = [ + ('ncurses', '6.2'), + ('cairo', '1.16.0'), + ('libjpeg-turbo', '2.0.5'), + ('libpng', '1.6.37'), + ('libgd', '2.3.0'), + ('Pango', '1.47.0'), + ('libcerf', '1.14'), + ('X11', '20201008'), + ('Qt5', '5.14.2'), + ('Lua', '5.4.2'), +] + +preconfigopts = 'autoreconf && ' + +configopts = '--with-qt=qt5 --without-latex ' + +sanity_check_paths = { + 'files': ['bin/gnuplot'], + 'dirs': [] +} +# make sure that pdf terminal type is available +sanity_check_commands = ["gnuplot -e 'set terminal pdf'"] + +moduleclass = 'vis' diff --git a/h/HDF5/HDF5-1.10.7-iimpi-2020b.eb b/h/HDF5/HDF5-1.10.7-iimpi-2020b.eb new file mode 100644 index 00000000..62aa17fc --- /dev/null +++ b/h/HDF5/HDF5-1.10.7-iimpi-2020b.eb @@ -0,0 +1,29 @@ +# IT4Innovations +# LK 2021 + +name = 'HDF5' +version = '1.10.7' + +homepage = 'https://portal.hdfgroup.org/display/support' +description = """HDF5 is a data model, library, and file format for storing and managing data. + It supports an unlimited variety of datatypes, and is designed for flexible + and efficient I/O and for high volume and complex data.""" + +toolchain = {'name': 'iimpi', 'version': '2020b'} +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] +checksums = ['7a1a0a54371275ce2dfc5cd093775bb025c365846512961e7e5ceaecb437ef15'] + +# AMD/intel cpu +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && " + +dependencies = [ + ('zlib', '1.2.11'), + ('Szip', '2.1.1'), +] + +moduleclass = 'data' diff --git a/m/Mako/Mako-1.1.3-GCCcore-10.2.0.eb b/m/Mako/Mako-1.1.3-GCCcore-10.2.0.eb new file mode 100644 index 00000000..2682e6cf --- /dev/null +++ b/m/Mako/Mako-1.1.3-GCCcore-10.2.0.eb @@ -0,0 +1,29 @@ +# IT4Innovations +# LK 2021 + +easyblock = 'PythonPackage' + +name = 'Mako' +version = '1.1.3' + +homepage = 'https://www.makotemplates.org' +description = """A super-fast templating language that borrows the best ideas from the existing templating languages""" + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['8195c8c1400ceb53496064314c6736719c6f25e7479cd24c77be3d9361cddc27'] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +builddependencies = [('binutils', '2.35')] +multi_deps = {'Python': ['3.8.6']} + +sanity_check_paths = { + 'files': ['bin/mako-render'], + 'dirs': ['lib/python%(pyshortver)s/site-packages/%(namelower)s'], +} + +moduleclass = 'devel' diff --git a/o/OpenFOAM/OpenFOAM-v2106-foss-2020b.eb b/o/OpenFOAM/OpenFOAM-v2106-foss-2020b.eb index 2ae6484d..4e2fed64 100644 --- a/o/OpenFOAM/OpenFOAM-v2106-foss-2020b.eb +++ b/o/OpenFOAM/OpenFOAM-v2106-foss-2020b.eb @@ -31,9 +31,9 @@ dependencies = [ # OpenFOAM requires 64 bit METIS using 32 bit indexes (array indexes) ('METIS', '5.1.0'), ('SCOTCH', '6.1.0'), - ('CGAL', '3.2.1'), + ('CGAL', '5.2'), ('ParaView', '5.9.1', '-mpi'), - ('gnuplot', '5.4.2'), + ('gnuplot', '5.4.1'), ] builddependencies = [ diff --git a/o/OpenFOAM/OpenFOAM-v2106-intel-2020b.eb b/o/OpenFOAM/OpenFOAM-v2106-intel-2020b.eb new file mode 100644 index 00000000..853522f2 --- /dev/null +++ b/o/OpenFOAM/OpenFOAM-v2106-intel-2020b.eb @@ -0,0 +1,45 @@ +# IT4Innovations +# LK 2021 + +name = 'OpenFOAM' +version = 'v2106' + +homepage = 'https://www.openfoam.com/' +description = """OpenFOAM is a free, open source CFD software package. + OpenFOAM has an extensive range of features to solve anything from complex fluid flows + involving chemical reactions, turbulence and heat transfer, + to solid dynamics and electromagnetics.""" + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'cstd': 'c++11'} + +source_urls = ['https://sourceforge.net/projects/openfoam/files/%(version)s/'] +sources = [SOURCE_TGZ] +patches = [ + ('OpenFOAM-v2012-cleanup.patch', 1), + 'OpenFOAM-v1906-wmake-ompi.patch', +] +checksums = [ + '11e41e5b9a253ef592a8f6b79f6aded623b28308192d02cec1327078523b5a37', # OpenFOAM-v2106.tgz + 'cdd2597a1ac1448e9bd33a364a8dfe17f51cc9ab5a8e0ab67cf92bba3ed9da43', # OpenFOAM-v2012-cleanup.patch + '518e27683c5c41400cfbc17b31effa50b31b25916dccbf85b18b0b955f642505', # OpenFOAM-v1906-wmake-ompi.patch +] + +dependencies = [ + ('libreadline', '8.0'), + ('ncurses', '6.2'), + # OpenFOAM requires 64 bit METIS using 32 bit indexes (array indexes) + ('METIS', '5.1.0'), + ('SCOTCH', '6.1.0'), + ('CGAL', '5.2'), + ('ParaView', '5.9.1', '-mpi'), + ('gnuplot', '5.4.1'), +] + +builddependencies = [ + ('Bison', '3.7.1'), + ('CMake', '3.18.4'), + ('flex', '2.6.4'), +] + +moduleclass = 'cae' diff --git a/p/ParaView/ParaView-5.9.1-intel-2020b-mpi.eb b/p/ParaView/ParaView-5.9.1-intel-2020b-mpi.eb new file mode 100644 index 00000000..47f87f96 --- /dev/null +++ b/p/ParaView/ParaView-5.9.1-intel-2020b-mpi.eb @@ -0,0 +1,60 @@ +# IT4Innovations +# LK 2021 + +easyblock = 'CMakeMake' + +name = 'ParaView' +version = '5.9.1' +versionsuffix = '-mpi' + +homepage = "https://www.paraview.org" +description = "ParaView is a scientific parallel visualizer." + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'pic': True, 'usempi': True} + +local_download_suffix = 'download.php?submit=Download&version=v%(version_major_minor)s&type=source&os=all&downloadFile=' +source_urls = ['https://www.paraview.org/paraview-downloads/%s' % local_download_suffix] +sources = ["%(name)s-v%(version)s.tar.gz"] +checksums = ['efbcba00ba38c23d0ada1bde7144a8745caa308d9e1f94a4a71d8af63732266f'] + +dependencies = [ + ('Python', '3.8.6'), + ('SciPy-bundle', '2020.11'), + ('XZ', '5.2.5'), + ('HDF5', '1.10.7'), + ('netCDF', '4.7.4'), + ('libGLU', '9.0.1'), + ('X11', '20201008'), + ('Mesa', '20.2.1'), + ('Qt5', '5.14.2'), + ('zlib', '1.2.11'), + ('FFmpeg', '4.3.1'), + ('Szip', '2.1.1'), +] + +builddependencies = [('CMake', '3.18.4')] + +separate_build_dir = True + +# Paraview +configopts = '-DPARAVIEW_INSTALL_DEVELOPMENT_FILES=ON -DPARAVIEW_BUILD_SHARED_LIBS=ON ' +configopts += '-DPARAVIEW_USE_MPI=ON ' +configopts += '-DPARAVIEW_ENABLE_FFMPEG=ON ' +configopts += '-DPARAVIEW_USE_PYTHON=ON ' +configopts += '-DPython3_ROOT_DIR=$EBROOTPYTHON ' + +# OpenGL & Mesa +configopts += '-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s ' % SHLIB_EXT +configopts += '-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include ' + +sanity_check_paths = { + 'files': ['bin/paraview', 'bin/pvpython'], + 'dirs': ['include/paraview-%(version_major_minor)s', 'lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ['python -c "import paraview"'] + +modextrapaths = {'PYTHONPATH': ['lib64/python%(pyshortver)s/site-packages', 'lib/python%(pyshortver)s/site-packages']} + +moduleclass = 'vis' diff --git a/q/Qt5/Qt5-5.14.2-GCCcore-10.2.0.eb b/q/Qt5/Qt5-5.14.2-GCCcore-10.2.0.eb new file mode 100644 index 00000000..e0a23dd3 --- /dev/null +++ b/q/Qt5/Qt5-5.14.2-GCCcore-10.2.0.eb @@ -0,0 +1,84 @@ +# IT4Innovatins +# LK 2021 + +easyblock = 'EB_Qt' + +name = 'Qt5' +version = '5.14.2' + +homepage = 'https://qt.io/' +description = "Qt is a comprehensive cross-platform C++ application framework." + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} +# disabling use of -ftree-vectorize is required to avoid compilation failures on some systems (e.g. Intel Skylake X) +toolchainopts = {'vectorize': False} + +source_urls = [ + 'https://download.qt.io/official_releases/qt/%(version_major_minor)s/%(version)s/single/', + 'https://download.qt.io/archive/qt/%(version_major_minor)s/%(version)s/single/', + 'https://download.qt.io/new_archive/qt/%(version_major_minor)s/%(version)s/single/', +] +sources = ['qt-everywhere-src-%(version)s.tar.xz'] +patches = [ + 'Qt5-5.13.1_fix-avx2.patch', + 'Qt5-5.13.1_fix-qmake-libdir.patch', + 'Qt5-5.14.1_fix-OF-Gentoo.patch', + 'Qt5-5.14.2_fix-missing-stdint.patch', + 'Qt5-5.14.2_fix-webengine-bison.patch', + 'Qt5-5.14.2_fix-std-runtime_error.patch', + 'Qt5-5.14.2_fix-include-math.patch', +] +checksums = [ + 'c6fcd53c744df89e7d3223c02838a33309bd1c291fcb6f9341505fe99f7f19fa', # qt-everywhere-src-5.14.2.tar.xz + '6f46005f056bf9e6ff3e5d012a874d18ee03b33e685941f2979c970be91a9dbc', # Qt5-5.13.1_fix-avx2.patch + '511ca9c0599ceb1989f73d8ceea9199c041512d3a26ee8c5fd870ead2c10cb63', # Qt5-5.13.1_fix-qmake-libdir.patch + '0b9defb7ce75314d85bebe07e143db7f7de316fec64c17cbd13f7eec5d2d1afa', # Qt5-5.14.1_fix-OF-Gentoo.patch + '648e2a92d5ea139543db5d01a80aa33d4721e52bb59c785490b64497b0ede4ab', # Qt5-5.14.2_fix-missing-stdint.patch + '6ace4735e35dee95d6b6c7eea3a7c46c264589a319d745310282ee724f632861', # Qt5-5.14.2_fix-webengine-bison.patch + '290d91efe8fc7c6daedf01f4a055ff30123c987d41b1832a34920ef521579f5c', # Qt5-5.14.2_fix-std-runtime_error.patch + '32c975b4ad12150f872554f1960c7108bc9c994e318988bab27e762a6c666fa2', # Qt5-5.14.2_fix-include-math.patch +] + +builddependencies = [ + ('binutils', '2.35'), + ('pkg-config', '0.29.2'), + # deps for QtWebEngine + ('Bison', '3.7.1'), + ('flex', '2.6.4'), + ('gperf', '3.1'), + ('Ninja', '1.10.1'), +# ('Python', '2.7.18'), + ('re2c', '2.0.3') +] + +dependencies = [ + ('double-conversion', '3.1.5'), + ('GLib', '2.66.1'), + ('PCRE2', '10.35'), + ('libpng', '1.6.37'), + # deps for QtWebEngine + ('X11', '20201008'), + ('fontconfig', '2.13.92'), + ('DBus', '1.13.18'), + ('libevent', '2.1.12'), + ('libGLU', '9.0.1'), + ('libjpeg-turbo', '2.0.5'), + ('NSS', '3.57'), + ('snappy', '1.1.8'), + ('JasPer', '2.0.24'), + ('bzip2', '1.0.8'), + # OS dependency should be preferred if the os version is more recent then this version, + # it is nice to have an up to date openssl for security reasons + # ('OpenSSL', '1.1.1h'), # Qt5 > 5.15.0 requires OpenSSL 1.1.1 +] + +osdependencies = [OS_PKG_OPENSSL_DEV] + +# qtgamepad needs recent kernel/libevdev (fails on RHEL 6.x) +# qtwayland fails to build on (some) Centos 7 systems +configopts = '-skip qtgamepad -skip qtwayland' + +# make sure QtWebEngine component is being built & installed +check_qtwebengine = True + +moduleclass = 'devel' diff --git a/s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020b.eb b/s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020b.eb new file mode 100644 index 00000000..33f2ab43 --- /dev/null +++ b/s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020b.eb @@ -0,0 +1,70 @@ +# IT4Innovations +# LK 2021 + +easyblock = 'PythonBundle' + +name = 'SciPy-bundle' +version = '2020.11' + +homepage = 'https://python.org/' +description = "Bundle of Python packages for scientific software" + +toolchain = {'name': 'intel', 'version': '2020b'} +toolchainopts = {'pic': True, 'lowopt': True} + +builddependencies = [('hypothesis', '5.41.2')] + +dependencies = [ + ('Python', '3.8.6'), + ('pybind11', '2.6.0'), # required by scipy +] + +use_pip = True + +preconfigopts = [ 'export MKL_DEBUG_CPU_TYPE=5 && '] + +exts_default_options = {'source_urls': [PYPI_SOURCE]} + +# order is important! +exts_list = [ + ('numpy', '1.19.4', { + 'source_tmpl': '%(name)s-%(version)s.zip', + 'patches': [ + 'numpy-1.18.2-mkl.patch', + 'numpy-1.19.4_disable-broken-test.patch', + ], + 'checksums': [ + '141ec3a3300ab89c7f2b0775289954d193cc8edb621ea05f99db9cb181530512', # numpy-1.19.4.zip + 'ea25ad5c0148c1398d282f0424e642fb9815a1a80f4512659b018e2adc378bcf', # numpy-1.18.2-mkl.patch + #numpy-1.19.4_disable-broken-test.patch + '9cc8bbd106ecba603254536101f53fdc200e81d43ca4800b5a84be9b645e9320', + ], + }), + ('scipy', '1.5.4', { + 'checksums': ['4a453d5e5689de62e5d38edf40af3f17560bfd63c9c5bd228c18c1f99afa155b'], + }), + ('mpi4py', '3.0.3', { + 'checksums': ['012d716c8b9ed1e513fcc4b18e5af16a8791f51e6d1716baccf988ad355c5a1f'], + }), + ('numexpr', '2.7.1', { + 'checksums': ['b0d239d9827e1bcee08344fd05835823bc60aff97232e35a928214d03ff802b1'], + }), + ('Bottleneck', '1.3.2', { + 'checksums': ['20179f0b66359792ea283b69aa16366419132f3b6cf3adadc0c48e2e8118e573'], + }), + ('pandas', '1.1.4', { + 'checksums': ['a979d0404b135c63954dea79e6246c45dd45371a88631cdbb4877d844e6de3b6'], + # strip out use of -Werror to avoid failing compilation due to Intel compiler warning + 'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """, + }), + ('mpmath', '1.1.0', { + 'checksums': ['fc17abe05fbab3382b61a123c398508183406fa132e0223874578e20946499f6'], + }), + ('deap', '1.3.1', { + 'checksums': ['11f54493ceb54aae10dde676577ef59fc52d52f82729d5a12c90b0813c857a2f'], + }), +] + +sanity_pip_check = True + +moduleclass = 'lang' diff --git a/s/SciPy-bundle/SciPy-bundle-2021.05-intel-2020b.eb b/s/SciPy-bundle/SciPy-bundle-2021.05-intel-2020b.eb index 09ff82d6..82a6251c 100644 --- a/s/SciPy-bundle/SciPy-bundle-2021.05-intel-2020b.eb +++ b/s/SciPy-bundle/SciPy-bundle-2021.05-intel-2020b.eb @@ -28,6 +28,7 @@ exts_list = [ 'patches': [ 'numpy-1.20.3_skip-ppc-long-complex-test.patch', 'numpy-1.20.3_xfail-test-nan.patch', + 'numpy-1.18.2-mkl.patch', ], 'checksums': [ 'e55185e51b18d788e49fe8305fd73ef4470596b33fc2c1ceb304566b99c71a69', # numpy-1.20.3.zip