mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
new file: b/Blender/Blender-3.1.0-GCC-10.3.0.eb
new file: h/HDF5/HDF5-1.12.1-gompi-2021b.eb new file: h/HyperQueue/HyperQueue-0.9.0.eb new file: h/hipSYCL/hipSYCL-0.9.2-filter-cuda-stubs-rpath.patch new file: h/hipSYCL/hipSYCL-0.9.2-gcccuda-2020b.eb new file: t/TB2J/TB2J-7.1.1-Python-3.8.6-GCCcore-10.2.0.eb new file: v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-march=znver3-karolina.eb new file: v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch new file: v/vaspkit/vaspkit-1.3.3.eb
This commit is contained in:
Lukas Krupcik
parent
238c5e7645
commit
edfe945b36
31
b/Blender/Blender-3.1.0-GCC-10.3.0.eb
Normal file
31
b/Blender/Blender-3.1.0-GCC-10.3.0.eb
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@ -0,0 +1,31 @@
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# IT4Innovations 2021
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easyblock = 'Tarball'
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name = 'Blender'
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version = '3.1.0'
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homepage = 'https://www.blender.org/'
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description = """Blender is the free and open source 3D creation suite. It supports
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the entirety of the 3D pipeline-modeling, rigging, animation, simulation, rendering,
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compositing and motion tracking, even video editing and game creation."""
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toolchain = {'name': 'GCC', 'version': '10.3.0'}
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source_urls = ['https://ftp.nluug.nl/pub/graphics/blender/release/Blender3.1/']
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sources = ['blender-%(version)s-linux-x64.tar.xz']
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checksums = ['8cf60d0c2cbda2ad26d8ff65e54cce45']
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postinstallcmds = [
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'ml CUDAcore;"nvcc" -arch=sm_80 --cubin "%(installdir)s/3.1/scripts/addons/cycles/source/kernel/device/cuda/kernel.cu" -o "%(installdir)s/3.1/scripts/addons/cycles/lib/kernel_sm_80.cubin" -m64 --ptxas-options="-v" --use_fast_math -DNVCC -I"%(installdir)s/3.1/scripts/addons/cycles/source" -DWITH_NANOVDB',
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'find %(installdir)s -executable -exec chmod +x {} \;',
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]
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modextrapaths = {'PATH': ''}
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sanity_check_paths = {
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'files': ["blender"],
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'dirs': []
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}
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moduleclass = 'vis'
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24
h/HDF5/HDF5-1.12.1-gompi-2021b.eb
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24
h/HDF5/HDF5-1.12.1-gompi-2021b.eb
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@ -0,0 +1,24 @@
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# IT4Innoivations
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# LK 2022
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name = 'HDF5'
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version = '1.12.1'
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homepage = 'https://portal.hdfgroup.org/display/support'
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description = """HDF5 is a data model, library, and file format for storing and managing data.
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It supports an unlimited variety of datatypes, and is designed for flexible
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and efficient I/O and for high volume and complex data."""
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toolchain = {'name': 'gompi', 'version': '2021b'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca']
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dependencies = [
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('zlib', '1.2.11'),
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('Szip', '2.1.1'),
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]
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moduleclass = 'data'
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24
h/HyperQueue/HyperQueue-0.9.0.eb
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24
h/HyperQueue/HyperQueue-0.9.0.eb
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@ -0,0 +1,24 @@
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# IT4Innovations
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# JK 2022
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easyblock = 'PackedBinary'
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name = 'HyperQueue'
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version = '0.9.0'
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homepage = 'https://it4innovations.github.io/hyperqueue/'
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description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs and distributes them to fully utilize allocated notes. You thus do not have to manually aggregate your tasks into SLURM/PBS jobs."""
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toolchain = SYSTEM
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source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/']
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sources = ['hq-v%(version)s-linux-x64.tar.gz']
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checksums = ['1f746ee856d188d28de746c163098ca9']
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sanity_check_paths = {
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'files': ['hq'],
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'dirs': [],
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}
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moduleclass = 'devel'
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32
h/hipSYCL/hipSYCL-0.9.2-filter-cuda-stubs-rpath.patch
Normal file
32
h/hipSYCL/hipSYCL-0.9.2-filter-cuda-stubs-rpath.patch
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# This patch filters out the CUDA stubs directory from the RPATH of the CUDA
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# runtime module of hipSYCL.
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#
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# Inspiration: https://github.com/easybuilders/easybuild-easyconfigs/pull/14382
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--- hipSYCL-0.9.2/src/runtime/CMakeLists.txt.orig 2022-03-02 08:22:35.379883966 +0100
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+++ hipSYCL-0.9.2/src/runtime/CMakeLists.txt 2022-03-02 08:28:52.125868898 +0100
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@@ -81,8 +81,22 @@
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target_include_directories(rt-backend-cuda PRIVATE
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${HIPSYCL_SOURCE_DIR}/include
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${CUDA_TOOLKIT_ROOT_DIR}/include)
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-
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- target_link_libraries(rt-backend-cuda PRIVATE hipSYCL-rt ${CUDA_LIBRARIES} ${CUDA_DRIVER_LIBRARY})
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+
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+ set(hipSYCL_CUDA_LIBS ${CUDA_LIBRARIES} ${CUDA_DRIVER_LIBRARY})
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+ foreach(LIB in LISTS hipSYCL_CUDA_LIBS)
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+ message("LIB: ${LIB}")
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+ if(LIB MATCHES "stubs")
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+ message("Filtering ${LIB} from being set in hipSYCL RPATH, because it appears to be the CUDA stubs directory which should not be in the RPATH")
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+ else()
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+ cmake_path(GET LIB PARENT_PATH LIB_PATH)
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+ message("LIBPATH: ${LIB_PATH}")
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+ list(APPEND hipSYCL_CUDA_RPATH ${LIB_PATH})
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+ endif()
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+ endforeach()
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+ message("hipSYCL_CUDA_RPATH: ${hipSYCL_CUDA_RPATH}")
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+ set_target_properties(rt-backend-cuda PROPERTIES INSTALL_RPATH_USE_LINK_PATH FALSE)
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+ set_target_properties(rt-backend-cuda PROPERTIES INSTALL_RPATH "${hipSYCL_CUDA_RPATH}")
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+ target_link_libraries(rt-backend-cuda PRIVATE hipSYCL-rt ${hipSYCL_CUDA_LIBS})
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install(TARGETS rt-backend-cuda
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RUNTIME DESTINATION bin/hipSYCL
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49
h/hipSYCL/hipSYCL-0.9.2-gcccuda-2020b.eb
Normal file
49
h/hipSYCL/hipSYCL-0.9.2-gcccuda-2020b.eb
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@ -0,0 +1,49 @@
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# IT4Innovations
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# LK 2022
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easyblock = 'CMakeMake'
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name = 'hipSYCL'
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version = '0.9.2'
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homepage = 'https://github.com/illuhad/hipSYCL'
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description = """hipSYCL is a modern SYCL implementation targeting CPUs and
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GPUs, with a focus on leveraging existing toolchains such as CUDA or HIP"""
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toolchain = {'name': 'gcccuda', 'version': '2020b'}
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source_urls = ["https://github.com/illuhad/hipSYCL/archive/refs/tags/"]
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sources = ["v%(version)s.tar.gz"]
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checksums = ['46a01d7f3e3cf7ae1ca0b45d72b61d96']
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patches = ["hipSYCL-0.9.2-filter-cuda-stubs-rpath.patch"]
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dependencies = [
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('Boost', '1.74.0'),
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('Clang', '11.0.1'),
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('Python', '3.8.6'),
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]
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builddependencies = [
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('CMake', '3.18.4'),
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]
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configopts = '-DCMAKE_C_COMPILER="$EBROOTCLANG/bin/clang" '
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configopts += '-DCMAKE_CXX_COMPILER="$EBROOTCLANG/bin/clang++" '
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configopts += '-DLLVM_DIR=$EBROOTCLANG '
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configopts += '-DCLANG_EXECUTABLE_PATH=$EBROOTCLANG/bin/clang++ '
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configopts += '-DWITH_CPU_BACKEND=ON '
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configopts += '-DWITH_CUDA_BACKEND=ON '
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configopts += '-DWITH_ROCM_BACKEND=OFF '
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sanity_check_paths = {
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'files': ['bin/syclcc-clang', 'include/sycl/sycl.hpp',
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'lib/hipSYCL/librt-backend-omp.%s' % SHLIB_EXT,
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'lib/hipSYCL/librt-backend-cuda.%s' % SHLIB_EXT,
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'lib/libhipSYCL_clang.%s' % SHLIB_EXT,
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'lib/libhipSYCL-rt.%s' % SHLIB_EXT],
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'dirs': ['include/CL', 'include/hipSYCL', 'include/SYCL', 'lib'],
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}
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sanity_check_commands = ['syclcc --help']
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moduleclass = 'compiler'
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433
t/TB2J/TB2J-7.1.1-Python-3.8.6-GCCcore-10.2.0.eb
Normal file
433
t/TB2J/TB2J-7.1.1-Python-3.8.6-GCCcore-10.2.0.eb
Normal file
@ -0,0 +1,433 @@
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# IT4Innovations
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# LK
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name = 'Python'
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version = '3.8.6'
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versionsuffix = '-TB2J-7.1.1.1'
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homepage = 'https://python.org/'
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description = """Python is a programming language that lets you work more quickly and integrate your systems
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more effectively."""
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toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
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toolchainopts = {'pic': True}
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source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/']
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sources = [SOURCE_TGZ]
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checksums = ['313562ee9986dc369cd678011bdfd9800ef62fbf7b1496228a18f86b36428c21']
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|
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builddependencies = [
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('UnZip', '6.0'),
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('git', '2.28.0', '-nodocs'), # required for pbr
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]
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dependencies = [
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('binutils', '2.35'),
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('bzip2', '1.0.8'), # required for bz2 package in Python stdlib
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('zlib', '1.2.11'),
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('libreadline', '8.0'),
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('ncurses', '6.2'),
|
||||
('SQLite', '3.33.0'),
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('XZ', '5.2.5'),
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('GMP', '6.2.0'), # required for pycrypto
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||||
('libffi', '3.3'),
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||||
# OS dependency should be preferred if the os version is more recent then this version,
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||||
# it's nice to have an up to date openssl for security reasons
|
||||
# Python 3.7 requires OpenSSL >= 1.0.2, uncomment line below if OS version is too old (e.g. CentOS 6)
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||||
# ('OpenSSL', '1.1.1h'),
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]
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osdependencies = [OS_PKG_OPENSSL_DEV]
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||||
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||||
install_pip = True
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||||
|
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exts_default_options = {
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'download_dep_fail': True,
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||||
'sanity_pip_check': True,
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||||
'source_urls': [PYPI_SOURCE],
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||||
'use_pip': True,
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||||
}
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||||
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||||
# order is important!
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||||
# package versions updated 13 October 2020
|
||||
exts_list = [
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||||
('setuptools', '50.3.0', {
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||||
'source_tmpl': '%(name)s-%(version)s.zip',
|
||||
'checksums': ['39060a59d91cf5cf403fa3bacbb52df4205a8c3585e0b9ba4b30e0e19d4c4b18'],
|
||||
}),
|
||||
('wheel', '0.35.1', {
|
||||
'checksums': ['99a22d87add3f634ff917310a3d87e499f19e663413a52eb9232c447aa646c9f'],
|
||||
}),
|
||||
('pip', '20.2.3', {
|
||||
'checksums': ['30c70b6179711a7c4cf76da89e8a0f5282279dfb0278bec7b94134be92543b6d'],
|
||||
}),
|
||||
('nose', '1.3.7', {
|
||||
'checksums': ['f1bffef9cbc82628f6e7d7b40d7e255aefaa1adb6a1b1d26c69a8b79e6208a98'],
|
||||
}),
|
||||
('blist', '1.3.6', {
|
||||
'checksums': ['3a12c450b001bdf895b30ae818d4d6d3f1552096b8c995f0fe0c74bef04d1fc3'],
|
||||
}),
|
||||
('paycheck', '1.0.2', {
|
||||
'checksums': ['6db7fc367c146cd59d2327ad4d2d6b0a24bc1be2d6953bb0773cbf702ee1ed34'],
|
||||
}),
|
||||
('pbr', '5.5.0', {
|
||||
'checksums': ['14bfd98f51c78a3dd22a1ef45cf194ad79eee4a19e8e1a0d5c7f8e81ffe182ea'],
|
||||
}),
|
||||
('Cython', '0.29.21', {
|
||||
'checksums': ['e57acb89bd55943c8d8bf813763d20b9099cc7165c0f16b707631a7654be9cad'],
|
||||
}),
|
||||
('six', '1.15.0', {
|
||||
'checksums': ['30639c035cdb23534cd4aa2dd52c3bf48f06e5f4a941509c8bafd8ce11080259'],
|
||||
}),
|
||||
('toml', '0.10.1', {
|
||||
'checksums': ['926b612be1e5ce0634a2ca03470f95169cf16f939018233a670519cb4ac58b0f'],
|
||||
}),
|
||||
('setuptools_scm', '4.1.2', {
|
||||
'checksums': ['a8994582e716ec690f33fec70cca0f85bd23ec974e3f783233e4879090a7faa8'],
|
||||
}),
|
||||
('python-dateutil', '2.8.1', {
|
||||
'modulename': 'dateutil',
|
||||
'checksums': ['73ebfe9dbf22e832286dafa60473e4cd239f8592f699aa5adaf10050e6e1823c'],
|
||||
}),
|
||||
('decorator', '4.4.2', {
|
||||
'checksums': ['e3a62f0520172440ca0dcc823749319382e377f37f140a0b99ef45fecb84bfe7'],
|
||||
}),
|
||||
('liac-arff', '2.5.0', {
|
||||
'modulename': 'arff',
|
||||
'checksums': ['3220d0af6487c5aa71b47579be7ad1d94f3849ff1e224af3bf05ad49a0b5c4da'],
|
||||
}),
|
||||
('pycrypto', '2.6.1', {
|
||||
'modulename': 'Crypto',
|
||||
'patches': ['pycrypto-2.6.1_remove-usr-include.patch'],
|
||||
'checksums': [
|
||||
'f2ce1e989b272cfcb677616763e0a2e7ec659effa67a88aa92b3a65528f60a3c', # pycrypto-2.6.1.tar.gz
|
||||
# pycrypto-2.6.1_remove-usr-include.patch
|
||||
'06c3d3bb290305e1360a023ea03f9281116c230de62382e6be9474996086712e',
|
||||
],
|
||||
}),
|
||||
('ecdsa', '0.16.0', {
|
||||
'checksums': ['494c6a853e9ed2e9be33d160b41d47afc50a6629b993d2b9c5ad7bb226add892'],
|
||||
}),
|
||||
('ipaddress', '1.0.23', {
|
||||
'checksums': ['b7f8e0369580bb4a24d5ba1d7cc29660a4a6987763faf1d8a8046830e020e7e2'],
|
||||
}),
|
||||
('asn1crypto', '1.4.0', {
|
||||
'checksums': ['f4f6e119474e58e04a2b1af817eb585b4fd72bdd89b998624712b5c99be7641c'],
|
||||
}),
|
||||
('idna', '2.10', {
|
||||
'checksums': ['b307872f855b18632ce0c21c5e45be78c0ea7ae4c15c828c20788b26921eb3f6'],
|
||||
}),
|
||||
('pycparser', '2.20', {
|
||||
'checksums': ['2d475327684562c3a96cc71adf7dc8c4f0565175cf86b6d7a404ff4c771f15f0'],
|
||||
}),
|
||||
('cffi', '1.14.3', {
|
||||
'checksums': ['f92f789e4f9241cd262ad7a555ca2c648a98178a953af117ef7fad46aa1d5591'],
|
||||
}),
|
||||
('cryptography', '3.1.1', {
|
||||
'checksums': ['9d9fc6a16357965d282dd4ab6531013935425d0dc4950df2e0cf2a1b1ac1017d'],
|
||||
}),
|
||||
('pyasn1', '0.4.8', {
|
||||
'checksums': ['aef77c9fb94a3ac588e87841208bdec464471d9871bd5050a287cc9a475cd0ba'],
|
||||
}),
|
||||
('PyNaCl', '1.4.0', {
|
||||
'modulename': 'nacl',
|
||||
'checksums': ['54e9a2c849c742006516ad56a88f5c74bf2ce92c9f67435187c3c5953b346505'],
|
||||
}),
|
||||
('bcrypt', '3.2.0', {
|
||||
'checksums': ['5b93c1726e50a93a033c36e5ca7fdcd29a5c7395af50a6892f5d9e7c6cfbfb29'],
|
||||
}),
|
||||
('paramiko', '2.7.2', {
|
||||
'checksums': ['7f36f4ba2c0d81d219f4595e35f70d56cc94f9ac40a6acdf51d6ca210ce65035'],
|
||||
}),
|
||||
('pyparsing', '2.4.7', {
|
||||
'checksums': ['c203ec8783bf771a155b207279b9bccb8dea02d8f0c9e5f8ead507bc3246ecc1'],
|
||||
}),
|
||||
('netifaces', '0.10.9', {
|
||||
'checksums': ['2dee9ffdd16292878336a58d04a20f0ffe95555465fee7c9bd23b3490ef2abf3'],
|
||||
}),
|
||||
('netaddr', '0.8.0', {
|
||||
'checksums': ['d6cc57c7a07b1d9d2e917aa8b36ae8ce61c35ba3fcd1b83ca31c5a0ee2b5a243'],
|
||||
}),
|
||||
('mock', '4.0.2', {
|
||||
'checksums': ['dd33eb70232b6118298d516bbcecd26704689c386594f0f3c4f13867b2c56f72'],
|
||||
}),
|
||||
('pytz', '2020.1', {
|
||||
'checksums': ['c35965d010ce31b23eeb663ed3cc8c906275d6be1a34393a1d73a41febf4a048'],
|
||||
}),
|
||||
('bitstring', '3.1.7', {
|
||||
'checksums': ['fdf3eb72b229d2864fb507f8f42b1b2c57af7ce5fec035972f9566de440a864a'],
|
||||
}),
|
||||
('appdirs', '1.4.4', {
|
||||
'checksums': ['7d5d0167b2b1ba821647616af46a749d1c653740dd0d2415100fe26e27afdf41'],
|
||||
}),
|
||||
('distlib', '0.3.1', {
|
||||
'source_tmpl': 'distlib-%(version)s.zip',
|
||||
'checksums': ['edf6116872c863e1aa9d5bb7cb5e05a022c519a4594dc703843343a9ddd9bff1'],
|
||||
}),
|
||||
('filelock', '3.0.12', {
|
||||
'checksums': ['18d82244ee114f543149c66a6e0c14e9c4f8a1044b5cdaadd0f82159d6a6ff59'],
|
||||
}),
|
||||
('importlib_metadata', '2.0.0', {
|
||||
'checksums': ['77a540690e24b0305878c37ffd421785a6f7e53c8b5720d211b211de8d0e95da'],
|
||||
}),
|
||||
('virtualenv', '20.0.34', {
|
||||
'checksums': ['4bf0e2bf99d33b123a895a5a244f0d7adb2a92171c6bbb31c3e2db235624abf1'],
|
||||
}),
|
||||
('docopt', '0.6.2', {
|
||||
'checksums': ['49b3a825280bd66b3aa83585ef59c4a8c82f2c8a522dbe754a8bc8d08c85c491'],
|
||||
}),
|
||||
('joblib', '0.17.0', {
|
||||
'checksums': ['9e284edd6be6b71883a63c9b7f124738a3c16195513ad940eae7e3438de885d5'],
|
||||
}),
|
||||
('chardet', '3.0.4', {
|
||||
'checksums': ['84ab92ed1c4d4f16916e05906b6b75a6c0fb5db821cc65e70cbd64a3e2a5eaae'],
|
||||
}),
|
||||
('certifi', '2020.6.20', {
|
||||
'checksums': ['5930595817496dd21bb8dc35dad090f1c2cd0adfaf21204bf6732ca5d8ee34d3'],
|
||||
}),
|
||||
('urllib3', '1.25.10', {
|
||||
'checksums': ['91056c15fa70756691db97756772bb1eb9678fa585d9184f24534b100dc60f4a'],
|
||||
}),
|
||||
('requests', '2.24.0', {
|
||||
'checksums': ['b3559a131db72c33ee969480840fff4bb6dd111de7dd27c8ee1f820f4f00231b'],
|
||||
}),
|
||||
('xlrd', '1.2.0', {
|
||||
'checksums': ['546eb36cee8db40c3eaa46c351e67ffee6eeb5fa2650b71bc4c758a29a1b29b2'],
|
||||
}),
|
||||
('py_expression_eval', '0.3.10', {
|
||||
'checksums': ['43038326b686df697f9533895184c15d18769e215abbd8bcecaea607483f35b3'],
|
||||
}),
|
||||
('tabulate', '0.8.7', {
|
||||
'checksums': ['db2723a20d04bcda8522165c73eea7c300eda74e0ce852d9022e0159d7895007'],
|
||||
}),
|
||||
('ujson', '4.0.1', {
|
||||
'checksums': ['26cf6241b36ff5ce4539ae687b6b02673109c5e3efc96148806a7873eaa229d3'],
|
||||
}),
|
||||
('atomicwrites', '1.4.0', {
|
||||
'checksums': ['ae70396ad1a434f9c7046fd2dd196fc04b12f9e91ffb859164193be8b6168a7a'],
|
||||
}),
|
||||
('py', '1.9.0', {
|
||||
'checksums': ['9ca6883ce56b4e8da7e79ac18787889fa5206c79dcc67fb065376cd2fe03f342'],
|
||||
}),
|
||||
('scandir', '1.10.0', {
|
||||
'checksums': ['4d4631f6062e658e9007ab3149a9b914f3548cb38bfb021c64f39a025ce578ae'],
|
||||
}),
|
||||
('pathlib2', '2.3.5', {
|
||||
'checksums': ['6cd9a47b597b37cc57de1c05e56fb1a1c9cc9fab04fe78c29acd090418529868'],
|
||||
}),
|
||||
('zipp', '3.3.0', {
|
||||
'checksums': ['64ad89efee774d1897a58607895d80789c59778ea02185dd846ac38394a8642b'],
|
||||
}),
|
||||
('pluggy', '0.13.1', {
|
||||
'checksums': ['15b2acde666561e1298d71b523007ed7364de07029219b604cf808bfa1c765b0'],
|
||||
}),
|
||||
('more-itertools', '8.5.0', {
|
||||
'checksums': ['6f83822ae94818eae2612063a5101a7311e68ae8002005b5e05f03fd74a86a20'],
|
||||
}),
|
||||
('attrs', '20.2.0', {
|
||||
'modulename': 'attr',
|
||||
'checksums': ['26b54ddbbb9ee1d34d5d3668dd37d6cf74990ab23c828c2888dccdceee395594'],
|
||||
}),
|
||||
('wcwidth', '0.2.5', {
|
||||
'checksums': ['c4d647b99872929fdb7bdcaa4fbe7f01413ed3d98077df798530e5b04f116c83'],
|
||||
}),
|
||||
('iniconfig', '1.0.1', {
|
||||
'checksums': ['e5f92f89355a67de0595932a6c6c02ab4afddc6fcdc0bfc5becd0d60884d3f69'],
|
||||
}),
|
||||
('pytest', '6.1.1', {
|
||||
'checksums': ['8f593023c1a0f916110285b6efd7f99db07d59546e3d8c36fc60e2ab05d3be92'],
|
||||
}),
|
||||
('MarkupSafe', '1.1.1', {
|
||||
'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
|
||||
}),
|
||||
('Jinja2', '2.11.2', {
|
||||
'checksums': ['89aab215427ef59c34ad58735269eb58b1a5808103067f7bb9d5836c651b3bb0'],
|
||||
}),
|
||||
('packaging', '20.4', {
|
||||
'checksums': ['4357f74f47b9c12db93624a82154e9b120fa8293699949152b22065d556079f8'],
|
||||
}),
|
||||
('sphinxcontrib-websupport', '1.2.4', {
|
||||
'modulename': 'sphinxcontrib.websupport',
|
||||
'checksums': ['4edf0223a0685a7c485ae5a156b6f529ba1ee481a1417817935b20bde1956232'],
|
||||
}),
|
||||
('Pygments', '2.7.1', {
|
||||
'checksums': ['926c3f319eda178d1bd90851e4317e6d8cdb5e292a3386aac9bd75eca29cf9c7'],
|
||||
}),
|
||||
('imagesize', '1.2.0', {
|
||||
'checksums': ['b1f6b5a4eab1f73479a50fb79fcf729514a900c341d8503d62a62dbc4127a2b1'],
|
||||
}),
|
||||
('docutils', '0.16', {
|
||||
'checksums': ['c2de3a60e9e7d07be26b7f2b00ca0309c207e06c100f9cc2a94931fc75a478fc'],
|
||||
}),
|
||||
('snowballstemmer', '2.0.0', {
|
||||
'checksums': ['df3bac3df4c2c01363f3dd2cfa78cce2840a79b9f1c2d2de9ce8d31683992f52'],
|
||||
}),
|
||||
('Babel', '2.8.0', {
|
||||
'checksums': ['1aac2ae2d0d8ea368fa90906567f5c08463d98ade155c0c4bfedd6a0f7160e38'],
|
||||
}),
|
||||
('alabaster', '0.7.12', {
|
||||
'checksums': ['a661d72d58e6ea8a57f7a86e37d86716863ee5e92788398526d58b26a4e4dc02'],
|
||||
}),
|
||||
('sphinxcontrib-applehelp', '1.0.2', {
|
||||
'modulename': 'sphinxcontrib.applehelp',
|
||||
'checksums': ['a072735ec80e7675e3f432fcae8610ecf509c5f1869d17e2eecff44389cdbc58'],
|
||||
}),
|
||||
('sphinxcontrib-devhelp', '1.0.2', {
|
||||
'modulename': 'sphinxcontrib.devhelp',
|
||||
'checksums': ['ff7f1afa7b9642e7060379360a67e9c41e8f3121f2ce9164266f61b9f4b338e4'],
|
||||
}),
|
||||
('sphinxcontrib-htmlhelp', '1.0.3', {
|
||||
'modulename': 'sphinxcontrib.htmlhelp',
|
||||
'checksums': ['e8f5bb7e31b2dbb25b9cc435c8ab7a79787ebf7f906155729338f3156d93659b'],
|
||||
}),
|
||||
('sphinxcontrib-jsmath', '1.0.1', {
|
||||
'modulename': 'sphinxcontrib.jsmath',
|
||||
'checksums': ['a9925e4a4587247ed2191a22df5f6970656cb8ca2bd6284309578f2153e0c4b8'],
|
||||
}),
|
||||
('sphinxcontrib-qthelp', '1.0.3', {
|
||||
'modulename': 'sphinxcontrib.qthelp',
|
||||
'checksums': ['4c33767ee058b70dba89a6fc5c1892c0d57a54be67ddd3e7875a18d14cba5a72'],
|
||||
}),
|
||||
('sphinxcontrib-serializinghtml', '1.1.4', {
|
||||
'modulename': 'sphinxcontrib.serializinghtml',
|
||||
'checksums': ['eaa0eccc86e982a9b939b2b82d12cc5d013385ba5eadcc7e4fed23f4405f77bc'],
|
||||
}),
|
||||
('Sphinx', '3.2.1', {
|
||||
'checksums': ['321d6d9b16fa381a5306e5a0b76cd48ffbc588e6340059a729c6fdd66087e0e8'],
|
||||
}),
|
||||
('sphinx-bootstrap-theme', '0.7.1', {
|
||||
'checksums': ['571e43ccb76d4c6c06576aa24a826b6ebc7adac45a5b54985200128806279d08'],
|
||||
}),
|
||||
('colorama', '0.4.3', {
|
||||
'checksums': ['e96da0d330793e2cb9485e9ddfd918d456036c7149416295932478192f4436a1'],
|
||||
}),
|
||||
('click', '7.1.2', {
|
||||
'checksums': ['d2b5255c7c6349bc1bd1e59e08cd12acbbd63ce649f2588755783aa94dfb6b1a'],
|
||||
}),
|
||||
('psutil', '5.7.2', {
|
||||
'checksums': ['90990af1c3c67195c44c9a889184f84f5b2320dce3ee3acbd054e3ba0b4a7beb'],
|
||||
}),
|
||||
('future', '0.18.2', {
|
||||
'checksums': ['b1bead90b70cf6ec3f0710ae53a525360fa360d306a86583adc6bf83a4db537d'],
|
||||
}),
|
||||
('sortedcontainers', '2.2.2', {
|
||||
'checksums': ['4e73a757831fc3ca4de2859c422564239a31d8213d09a2a666e375807034d2ba'],
|
||||
}),
|
||||
('intervaltree', '3.1.0', {
|
||||
'checksums': ['902b1b88936918f9b2a19e0e5eb7ccb430ae45cde4f39ea4b36932920d33952d'],
|
||||
}),
|
||||
('pytoml', '0.1.21', {
|
||||
'checksums': ['8eecf7c8d0adcff3b375b09fe403407aa9b645c499e5ab8cac670ac4a35f61e7'],
|
||||
}),
|
||||
('flit-core', '3.0.0', {
|
||||
'source_tmpl': 'flit_core-%(version)s.tar.gz',
|
||||
'checksums': ['a465052057e2d6d957e6850e9915245adedfc4fd0dd5737d0791bf3132417c2d'],
|
||||
}),
|
||||
('flit', '3.0.0', {
|
||||
'checksums': ['b4fe0f84a1ffbf125d003e253ec98c0b6e3e31290b31fba3ad22d28588c20893'],
|
||||
}),
|
||||
('regex', '2020.10.11', {
|
||||
'checksums': ['463e770c48da76a8da82b8d4a48a541f314e0df91cbb6d873a341dbe578efafd'],
|
||||
}),
|
||||
('intreehooks', '1.0', {
|
||||
'checksums': ['87e600d3b16b97ed219c078681260639e77ef5a17c0e0dbdd5a302f99b4e34e1'],
|
||||
}),
|
||||
('pylev', '1.3.0', {
|
||||
'checksums': ['063910098161199b81e453025653ec53556c1be7165a9b7c50be2f4d57eae1c3'],
|
||||
}),
|
||||
('pastel', '0.2.1', {
|
||||
'source_tmpl': SOURCE_WHL,
|
||||
'checksums': ['4349225fcdf6c2bb34d483e523475de5bb04a5c10ef711263452cb37d7dd4364'],
|
||||
}),
|
||||
('clikit', '0.6.2', {
|
||||
'source_tmpl': SOURCE_WHL,
|
||||
'checksums': ['71268e074e68082306e23d7369a7b99f824a0ef926e55ba2665e911f7208489e'],
|
||||
}),
|
||||
('SecretStorage', '3.1.2', {
|
||||
'checksums': ['15da8a989b65498e29be338b3b279965f1b8f09b9668bd8010da183024c8bff6'],
|
||||
}),
|
||||
('keyring', '21.4.0', {
|
||||
'modulename': False, # Doesn't work properly if HOME directory contains keys
|
||||
'checksums': ['9aeadd006a852b78f4b4ef7c7556c2774d2432bbef8ee538a3e9089ac8b11466'],
|
||||
}),
|
||||
('keyrings.alt', '4.0.0', {
|
||||
'modulename': False, # Doesn't work properly if HOME directory contains keys
|
||||
'checksums': ['f70ef01a8f2b968b83643db370a1e85bc0e4bc8b358f9661504279afb019d21d'],
|
||||
}),
|
||||
('tomlkit', '0.7.0', {
|
||||
'source_tmpl': SOURCE_WHL,
|
||||
'checksums': ['6babbd33b17d5c9691896b0e68159215a9387ebfa938aa3ac42f4a4beeb2b831'],
|
||||
}),
|
||||
('shellingham', '1.3.2', {
|
||||
'checksums': ['576c1982bea0ba82fb46c36feb951319d7f42214a82634233f58b40d858a751e'],
|
||||
}),
|
||||
('requests-toolbelt', '0.9.1', {
|
||||
'checksums': ['968089d4584ad4ad7c171454f0a5c6dac23971e9472521ea3b6d49d610aa6fc0'],
|
||||
}),
|
||||
('pyrsistent', '0.17.3', {
|
||||
'checksums': ['2e636185d9eb976a18a8a8e96efce62f2905fea90041958d8cc2a189756ebf3e'],
|
||||
}),
|
||||
('pkginfo', '1.5.0.1', {
|
||||
'checksums': ['7424f2c8511c186cd5424bbf31045b77435b37a8d604990b79d4e70d741148bb'],
|
||||
}),
|
||||
('pexpect', '4.8.0', {
|
||||
'checksums': ['fc65a43959d153d0114afe13997d439c22823a27cefceb5ff35c2178c6784c0c'],
|
||||
}),
|
||||
('jsonschema', '3.2.0', {
|
||||
'checksums': ['c8a85b28d377cc7737e46e2d9f2b4f44ee3c0e1deac6bf46ddefc7187d30797a'],
|
||||
}),
|
||||
('simplejson', '3.17.2', {
|
||||
'checksums': ['75ecc79f26d99222a084fbdd1ce5aad3ac3a8bd535cd9059528452da38b68841'],
|
||||
}),
|
||||
('webencodings', '0.5.1', {
|
||||
'checksums': ['b36a1c245f2d304965eb4e0a82848379241dc04b865afcc4aab16748587e1923'],
|
||||
}),
|
||||
('html5lib', '1.1', {
|
||||
'checksums': ['b2e5b40261e20f354d198eae92afc10d750afb487ed5e50f9c4eaf07c184146f'],
|
||||
}),
|
||||
('cleo', '0.8.1', {
|
||||
'source_tmpl': SOURCE_WHL,
|
||||
'checksums': ['141cda6dc94a92343be626bb87a0b6c86ae291dfc732a57bf04310d4b4201753'],
|
||||
}),
|
||||
('cachy', '0.3.0', {
|
||||
'checksums': ['186581f4ceb42a0bbe040c407da73c14092379b1e4c0e327fdb72ae4a9b269b1'],
|
||||
}),
|
||||
('msgpack', '1.0.0', {
|
||||
'checksums': ['9534d5cc480d4aff720233411a1f765be90885750b07df772380b34c10ecb5c0'],
|
||||
}),
|
||||
('CacheControl', '0.12.6', {
|
||||
'checksums': ['be9aa45477a134aee56c8fac518627e1154df063e85f67d4f83ce0ccc23688e8'],
|
||||
}),
|
||||
('ptyprocess', '0.6.0', {
|
||||
'checksums': ['923f299cc5ad920c68f2bc0bc98b75b9f838b93b599941a6b63ddbc2476394c0'],
|
||||
}),
|
||||
('lockfile', '0.12.2', {
|
||||
'checksums': ['6aed02de03cba24efabcd600b30540140634fc06cfa603822d508d5361e9f799'],
|
||||
}),
|
||||
('poetry-core', '1.0.0', {
|
||||
'modulename': 'poetry.core',
|
||||
'checksums': ['6a664ff389b9f45382536f8fa1611a0cb4d2de7c5a5c885db1f0c600cd11fbd5'],
|
||||
}),
|
||||
('poetry', '1.1.3', {
|
||||
'checksums': ['49eae89e2c44b0323214d0bbcefc21ebe3a19baa44db98eefabd4db9e82c7253'],
|
||||
}),
|
||||
('crashtest', '0.3.1', {
|
||||
'checksums': ['42ca7b6ce88b6c7433e2ce47ea884e91ec93104a4b754998be498a8e6c3d37dd'],
|
||||
}),
|
||||
('jeepney', '0.4.3', {
|
||||
'checksums': ['3479b861cc2b6407de5188695fa1a8d57e5072d7059322469b62628869b8e36e'],
|
||||
}),
|
||||
('fsspec', '0.8.4', {
|
||||
'checksums': ['e1e494d4814f6804769f3c7bfd7a722a15113cc0339d14755297f09306b8f21f'],
|
||||
}),
|
||||
('threadpoolctl', '2.1.0', {
|
||||
'checksums': ['ddc57c96a38beb63db45d6c159b5ab07b6bced12c45a1f07b2b92f272aebfa6b'],
|
||||
}),
|
||||
('simplegeneric', '0.8.1', {
|
||||
'source_tmpl': 'simplegeneric-%(version)s.zip',
|
||||
'checksums': ['dc972e06094b9af5b855b3df4a646395e43d1c9d0d39ed345b7393560d0b9173'],
|
||||
}),
|
||||
]
|
||||
|
||||
moduleclass = 'lang'
|
||||
@ -0,0 +1,67 @@
|
||||
# IT4Innovations 2021
|
||||
# LK
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'VASP'
|
||||
version = '6.3.0'
|
||||
versionsuffix = '-mkl=sequential-march=znver3'
|
||||
|
||||
homepage = 'http://www.vasp.at'
|
||||
description = """The Vienna Ab initio Simulation Package (VASP) is a local_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': '2021b'}
|
||||
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.tgz']
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
|
||||
|
||||
# AMD/intel cpu
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" 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 ||" makefile.include && '
|
||||
|
||||
# OFLAG = -O2 -xAVX
|
||||
prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O3 -ip -march=znver3|" 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 && '
|
||||
|
||||
prebuildopts += 'sed -i "s|FFLAGS = -assume byterecl -w|FFLAGS = -FR -assume byterecl|" makefile.include && '
|
||||
prebuildopts += 'sed -i "s|BLAS =|BLAS = -mkl=sequential|" makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
#prebuildopts += 'exit 1'
|
||||
|
||||
buildopts = 'std gam ncl ' # 'BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
|
||||
|
||||
parallel = 1
|
||||
|
||||
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
modluafooter = 'add_property("state","license")'
|
||||
|
||||
moduleclass = 'phys'
|
||||
15
v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch
Normal file
15
v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch
Normal file
@ -0,0 +1,15 @@
|
||||
--- setup.sh-orig 2022-03-18 08:51:22.299365270 +0100
|
||||
+++ setup.sh 2022-03-18 08:47:49.044743450 +0100
|
||||
@@ -1,10 +1,10 @@
|
||||
#!/bin/bash
|
||||
-vaspkit_path=`pwd`
|
||||
+vaspkit_path="$EBROOTVASPKIT"
|
||||
vaspkit_env=~
|
||||
cp ~/.bashrc ~/.bashrc.bk
|
||||
echo "+------------------------------------------------------------------------+"
|
||||
if [ ! -f "${vaspkit_env}/.vaspkit" ]; then
|
||||
- cp how_to_set_environment_variables ~/.vaspkit
|
||||
+ cp ${vaspkit_path}/how_to_set_environment_variables ~/.vaspkit
|
||||
echo "| The ~/.vaspkit file for vaspkit code has been added. |"
|
||||
echo "| Please modify ~/.vaspkit based on your account settings! |"
|
||||
else
|
||||
28
v/vaspkit/vaspkit-1.3.3.eb
Normal file
28
v/vaspkit/vaspkit-1.3.3.eb
Normal file
@ -0,0 +1,28 @@
|
||||
# IT4INNOVATIONS 2022
|
||||
# JK
|
||||
|
||||
easyblock = 'PackedBinary'
|
||||
|
||||
name = 'vaspkit'
|
||||
version = '1.3.3'
|
||||
|
||||
homepage = 'https://vaspkit.com/'
|
||||
description = """VASPKIT aims at providing a powerful and user-friendly interface to perform high throughput analysis of various material properties from the raw calculated data using the widely-used VASP code."""
|
||||
|
||||
toolchain = SYSTEM
|
||||
|
||||
source_urls = [SOURCEFORGE_SOURCE]
|
||||
sources = ['%(namelower)s.%(version)s.linux.x64.tar.gz']
|
||||
patches = ['vaspkit-1.3.3-fix-setup-script.patch']
|
||||
|
||||
extract_sources = True
|
||||
|
||||
dependencies = [
|
||||
('matplotlib', '3.3.3', '', ('foss', '2020b')),
|
||||
]
|
||||
|
||||
skipsteps = ['sanitycheck']
|
||||
|
||||
modluafooter = 'execute{cmd="bash $EBROOTVASPKIT/setup.sh", modeA={"load"}}'
|
||||
|
||||
moduleclass = 'tools'
|
||||
Loading…
x
Reference in New Issue
Block a user