diff --git a/b/Blender/Blender-3.1.0-GCC-10.3.0.eb b/b/Blender/Blender-3.1.0-GCC-10.3.0.eb new file mode 100644 index 00000000..9f0fd081 --- /dev/null +++ b/b/Blender/Blender-3.1.0-GCC-10.3.0.eb @@ -0,0 +1,31 @@ +# IT4Innovations 2021 + +easyblock = 'Tarball' + +name = 'Blender' +version = '3.1.0' + +homepage = 'https://www.blender.org/' +description = """Blender is the free and open source 3D creation suite. It supports + the entirety of the 3D pipeline-modeling, rigging, animation, simulation, rendering, + compositing and motion tracking, even video editing and game creation.""" + +toolchain = {'name': 'GCC', 'version': '10.3.0'} + +source_urls = ['https://ftp.nluug.nl/pub/graphics/blender/release/Blender3.1/'] +sources = ['blender-%(version)s-linux-x64.tar.xz'] +checksums = ['8cf60d0c2cbda2ad26d8ff65e54cce45'] + +postinstallcmds = [ + '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', + 'find %(installdir)s -executable -exec chmod +x {} \;', +] + +modextrapaths = {'PATH': ''} + +sanity_check_paths = { + 'files': ["blender"], + 'dirs': [] +} + +moduleclass = 'vis' diff --git a/h/HDF5/HDF5-1.12.1-gompi-2021b.eb b/h/HDF5/HDF5-1.12.1-gompi-2021b.eb new file mode 100644 index 00000000..debf1f60 --- /dev/null +++ b/h/HDF5/HDF5-1.12.1-gompi-2021b.eb @@ -0,0 +1,24 @@ +# IT4Innoivations +# LK 2022 + +name = 'HDF5' +version = '1.12.1' + +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': 'gompi', 'version': '2021b'} +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 = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca'] + +dependencies = [ + ('zlib', '1.2.11'), + ('Szip', '2.1.1'), +] + +moduleclass = 'data' diff --git a/h/HyperQueue/HyperQueue-0.9.0.eb b/h/HyperQueue/HyperQueue-0.9.0.eb new file mode 100644 index 00000000..95c39511 --- /dev/null +++ b/h/HyperQueue/HyperQueue-0.9.0.eb @@ -0,0 +1,24 @@ +# IT4Innovations +# JK 2022 + +easyblock = 'PackedBinary' + +name = 'HyperQueue' +version = '0.9.0' + +homepage = 'https://it4innovations.github.io/hyperqueue/' +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.""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/'] +sources = ['hq-v%(version)s-linux-x64.tar.gz'] +checksums = ['1f746ee856d188d28de746c163098ca9'] + +sanity_check_paths = { + 'files': ['hq'], + 'dirs': [], +} + + +moduleclass = 'devel' diff --git a/h/hipSYCL/hipSYCL-0.9.2-filter-cuda-stubs-rpath.patch b/h/hipSYCL/hipSYCL-0.9.2-filter-cuda-stubs-rpath.patch new file mode 100644 index 00000000..8b3e0269 --- /dev/null +++ b/h/hipSYCL/hipSYCL-0.9.2-filter-cuda-stubs-rpath.patch @@ -0,0 +1,32 @@ +# This patch filters out the CUDA stubs directory from the RPATH of the CUDA +# runtime module of hipSYCL. +# +# Inspiration: https://github.com/easybuilders/easybuild-easyconfigs/pull/14382 + +--- hipSYCL-0.9.2/src/runtime/CMakeLists.txt.orig 2022-03-02 08:22:35.379883966 +0100 ++++ hipSYCL-0.9.2/src/runtime/CMakeLists.txt 2022-03-02 08:28:52.125868898 +0100 +@@ -81,8 +81,22 @@ + target_include_directories(rt-backend-cuda PRIVATE + ${HIPSYCL_SOURCE_DIR}/include + ${CUDA_TOOLKIT_ROOT_DIR}/include) +- +- target_link_libraries(rt-backend-cuda PRIVATE hipSYCL-rt ${CUDA_LIBRARIES} ${CUDA_DRIVER_LIBRARY}) ++ ++ set(hipSYCL_CUDA_LIBS ${CUDA_LIBRARIES} ${CUDA_DRIVER_LIBRARY}) ++ foreach(LIB in LISTS hipSYCL_CUDA_LIBS) ++ message("LIB: ${LIB}") ++ if(LIB MATCHES "stubs") ++ 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") ++ else() ++ cmake_path(GET LIB PARENT_PATH LIB_PATH) ++ message("LIBPATH: ${LIB_PATH}") ++ list(APPEND hipSYCL_CUDA_RPATH ${LIB_PATH}) ++ endif() ++ endforeach() ++ message("hipSYCL_CUDA_RPATH: ${hipSYCL_CUDA_RPATH}") ++ set_target_properties(rt-backend-cuda PROPERTIES INSTALL_RPATH_USE_LINK_PATH FALSE) ++ set_target_properties(rt-backend-cuda PROPERTIES INSTALL_RPATH "${hipSYCL_CUDA_RPATH}") ++ target_link_libraries(rt-backend-cuda PRIVATE hipSYCL-rt ${hipSYCL_CUDA_LIBS}) + + install(TARGETS rt-backend-cuda + RUNTIME DESTINATION bin/hipSYCL diff --git a/h/hipSYCL/hipSYCL-0.9.2-gcccuda-2020b.eb b/h/hipSYCL/hipSYCL-0.9.2-gcccuda-2020b.eb new file mode 100644 index 00000000..d39014de --- /dev/null +++ b/h/hipSYCL/hipSYCL-0.9.2-gcccuda-2020b.eb @@ -0,0 +1,49 @@ +# IT4Innovations +# LK 2022 + +easyblock = 'CMakeMake' + +name = 'hipSYCL' +version = '0.9.2' + +homepage = 'https://github.com/illuhad/hipSYCL' +description = """hipSYCL is a modern SYCL implementation targeting CPUs and +GPUs, with a focus on leveraging existing toolchains such as CUDA or HIP""" + +toolchain = {'name': 'gcccuda', 'version': '2020b'} + +source_urls = ["https://github.com/illuhad/hipSYCL/archive/refs/tags/"] +sources = ["v%(version)s.tar.gz"] +checksums = ['46a01d7f3e3cf7ae1ca0b45d72b61d96'] +patches = ["hipSYCL-0.9.2-filter-cuda-stubs-rpath.patch"] + +dependencies = [ + ('Boost', '1.74.0'), + ('Clang', '11.0.1'), + ('Python', '3.8.6'), +] + +builddependencies = [ + ('CMake', '3.18.4'), +] + +configopts = '-DCMAKE_C_COMPILER="$EBROOTCLANG/bin/clang" ' +configopts += '-DCMAKE_CXX_COMPILER="$EBROOTCLANG/bin/clang++" ' +configopts += '-DLLVM_DIR=$EBROOTCLANG ' +configopts += '-DCLANG_EXECUTABLE_PATH=$EBROOTCLANG/bin/clang++ ' +configopts += '-DWITH_CPU_BACKEND=ON ' +configopts += '-DWITH_CUDA_BACKEND=ON ' +configopts += '-DWITH_ROCM_BACKEND=OFF ' + +sanity_check_paths = { + 'files': ['bin/syclcc-clang', 'include/sycl/sycl.hpp', + 'lib/hipSYCL/librt-backend-omp.%s' % SHLIB_EXT, + 'lib/hipSYCL/librt-backend-cuda.%s' % SHLIB_EXT, + 'lib/libhipSYCL_clang.%s' % SHLIB_EXT, + 'lib/libhipSYCL-rt.%s' % SHLIB_EXT], + 'dirs': ['include/CL', 'include/hipSYCL', 'include/SYCL', 'lib'], +} + +sanity_check_commands = ['syclcc --help'] + +moduleclass = 'compiler' diff --git a/t/TB2J/TB2J-7.1.1-Python-3.8.6-GCCcore-10.2.0.eb b/t/TB2J/TB2J-7.1.1-Python-3.8.6-GCCcore-10.2.0.eb new file mode 100644 index 00000000..d69b835f --- /dev/null +++ b/t/TB2J/TB2J-7.1.1-Python-3.8.6-GCCcore-10.2.0.eb @@ -0,0 +1,433 @@ +# IT4Innovations +# LK + +name = 'Python' +version = '3.8.6' +versionsuffix = '-TB2J-7.1.1.1' + +homepage = 'https://python.org/' +description = """Python is a programming language that lets you work more quickly and integrate your systems + more effectively.""" + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/'] +sources = [SOURCE_TGZ] +checksums = ['313562ee9986dc369cd678011bdfd9800ef62fbf7b1496228a18f86b36428c21'] + +builddependencies = [ + ('UnZip', '6.0'), + ('git', '2.28.0', '-nodocs'), # required for pbr +] + +dependencies = [ + ('binutils', '2.35'), + ('bzip2', '1.0.8'), # required for bz2 package in Python stdlib + ('zlib', '1.2.11'), + ('libreadline', '8.0'), + ('ncurses', '6.2'), + ('SQLite', '3.33.0'), + ('XZ', '5.2.5'), + ('GMP', '6.2.0'), # required for pycrypto + ('libffi', '3.3'), + # OS dependency should be preferred if the os version is more recent then this version, + # 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) + # ('OpenSSL', '1.1.1h'), +] + +osdependencies = [OS_PKG_OPENSSL_DEV] + +install_pip = True + +exts_default_options = { + 'download_dep_fail': True, + 'sanity_pip_check': True, + 'source_urls': [PYPI_SOURCE], + 'use_pip': True, +} + + +# order is important! +# package versions updated 13 October 2020 +exts_list = [ + ('setuptools', '50.3.0', { + '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' diff --git a/v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-march=znver3-karolina.eb b/v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-march=znver3-karolina.eb new file mode 100644 index 00000000..656da0d2 --- /dev/null +++ b/v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-march=znver3-karolina.eb @@ -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="$LIBSCALAPACK" ' + +parallel = 1 + +files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')] + +sanity_check_paths = { + 'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], + 'dirs': [] +} + +modluafooter = 'add_property("state","license")' + +moduleclass = 'phys' diff --git a/v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch b/v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch new file mode 100644 index 00000000..b9449daa --- /dev/null +++ b/v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch @@ -0,0 +1,15 @@ +--- setup.sh-orig 2022-03-18 08:51:22.299365270 +0100 ++++ setup.sh 2022-03-18 08:47:49.044743450 +0100 +@@ -1,10 +1,10 @@ + #!/bin/bash +-vaspkit_path=`pwd` ++vaspkit_path="$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 diff --git a/v/vaspkit/vaspkit-1.3.3.eb b/v/vaspkit/vaspkit-1.3.3.eb new file mode 100644 index 00000000..ca97250d --- /dev/null +++ b/v/vaspkit/vaspkit-1.3.3.eb @@ -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'