diff --git a/c/CheMPS2/CheMPS2-1.8.12-foss-2022b.eb b/c/CheMPS2/CheMPS2-1.8.12-foss-2022b.eb new file mode 100644 index 00000000..cecc6013 --- /dev/null +++ b/c/CheMPS2/CheMPS2-1.8.12-foss-2022b.eb @@ -0,0 +1,33 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'CMakeMake' + +name = 'CheMPS2' +version = '1.8.12' + +homepage = 'https://github.com/SebWouters/CheMPS2' +description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the +density matrix renormalization group (DMRG) for ab initio quantum chemistry.""" + +toolchain = {'name': 'foss', 'version': '2022b'} + +source_urls = ['https://github.com/SebWouters/CheMPS2/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['eef1b92d74ac07fde58c043f64e8cac02b5400c209c44dcbb51641f86e0c7c83'] + +builddependencies = [('CMake', '3.24.3')] + +dependencies = [ + ('HDF5', '1.14.0') +] + +pretestopts = 'export OMP_NUM_THREADS=1 && ' +runtest = 'test' + +sanity_check_paths = { + 'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'], + 'dirs': ['include/chemps2'] +} + +moduleclass = 'chem' diff --git a/n/networkx/networkx-3.1-foss-2022b.eb b/n/networkx/networkx-3.1-foss-2022b.eb new file mode 100644 index 00000000..ff3746a5 --- /dev/null +++ b/n/networkx/networkx-3.1-foss-2022b.eb @@ -0,0 +1,27 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'PythonPackage' + +name = 'networkx' +version = '3.1' + +homepage = 'https://pypi.python.org/pypi/networkx' +description = """NetworkX is a Python package for the creation, manipulation, +and study of the structure, dynamics, and functions of complex networks.""" + +toolchain = {'name': 'foss', 'version': '2022b'} + +sources = [SOURCE_TAR_GZ] +checksums = ['de346335408f84de0eada6ff9fafafff9bcda11f0a0dfaa931133debb146ab61'] + +dependencies = [ + ('Python', '3.10.8', '', ('GCCcore', '12.2.0')), +# ('SciPy-bundle', '2023.02'), # required for numpy, scipy, ... +] + +use_pip = True +download_dep_fail = True +sanity_pip_check = True + +moduleclass = 'tools' diff --git a/o/OpenMPI/OpenMPI-4.1.4-GCC-12.2.0.eb b/o/OpenMPI/OpenMPI-4.1.4-GCC-12.2.0.eb index 75d32d67..5f9b95f5 100644 --- a/o/OpenMPI/OpenMPI-4.1.4-GCC-12.2.0.eb +++ b/o/OpenMPI/OpenMPI-4.1.4-GCC-12.2.0.eb @@ -33,7 +33,7 @@ dependencies = [ ('zlib', '1.2.12'), ('hwloc', '2.8.0'), ('libevent', '2.1.12'), - ('UCX', '1.13.1'), + ('UCX', '1.14.1'), ('libfabric', '1.16.1'), ('PMIx', '4.2.2'), ('UCC', '1.1.0'), diff --git a/p/PSI4/PSI4-1.7-foss-2021b.eb b/p/PSI4/PSI4-1.7-foss-2021b.eb new file mode 100644 index 00000000..a45e9eb8 --- /dev/null +++ b/p/PSI4/PSI4-1.7-foss-2021b.eb @@ -0,0 +1,89 @@ +easyblock = 'EB_PSI' + +name = 'PSI4' +version = '1.7' + +homepage = 'https://www.psicode.org/' +description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for +efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform +computations with more than 2500 basis functions running serially or in parallel. +""" + +toolchain = {'name': 'foss', 'version': '2021b'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/psi4/psi4/archive'] +sources = ['v%(version)s.tar.gz'] +patches = [ + 'PSI4-%(version)s_fix_cmake_release.patch', + 'PSI4-%(version)s_fix_snsmp2_version.patch', +] +checksums = [ + '85a2772a148d57423a909fd91f3f9b068ae393b161510e78e7a824fbe3997366', # v1.7.tar.gz + 'a8af68947fb4d632d16adb3341b90990d9129d3fe9a28dee733b67bcd2aeff08', # PSI4-1.3.1_fix_cmake_release.patch + '064dcf60e74e0c449f77bb6e4dcf4b3338edad7d9a046089ecc2979aed1a00f9', # PSI4-1.7_fix_snsmp2_version.patch +] + +dependencies = [ + ('Python', '3.9.6'), + ('libxc', '5.1.6'), + ('CheMPS2', '1.8.11'), + ('networkx', '2.6.3'), + ('psutil', '5.9.4'), + ('pytest', '7.1.3'), + ('Boost', '1.77.0'), +] + +builddependencies = [ + ('CMake', '3.22.1'), + ('Eigen', '3.4.0'), +] + +configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF ' +# Install python module to the standard location instead of lib +configopts += '-DPYMOD_INSTALL_LIBDIR=/python%(pyshortver)s/site-packages ' +# Add bundled (downloaded) packages +# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore +configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON ' +# allow PSI4 to download and build a forked version of PCMSolver otherwise tests fail +configopts += '-DENABLE_PCMSolver=ON ' + +# runtest uses ctest, and some of the tests have to be manually compared +# to the reference output (those tests are marked failed) +# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework) +# runtest = '-L smoke' +runtest = False + +exts_defaultclass = 'PythonPackage' +exts_filter = ("python -c 'import %(ext_name)s'", '') +exts_default_options = { + 'source_urls': [PYPI_SOURCE], + 'download_dep_fail': True, + 'use_pip': True, +} + +exts_list = [ + ('typing_extensions', '4.5.0', { + 'checksums': ['5cb5f4a79139d699607b3ef622a1dedafa84e115ab0024e0d9c044a9479ca7cb'], + }), + ('pydantic', '1.10.5', { + 'checksums': ['9e337ac83686645a46db0e825acceea8e02fca4062483f40e9ae178e8bd1103a'], + }), + ('Pint', '0.20.1', { + 'checksums': ['387cf04078dc7dfe4a708033baad54ab61d82ab06c4ee3d4922b1e45d5626067'], + }), + ('msgpack-python', '0.5.6', { + 'modulename': 'msgpack', + 'checksums': ['378cc8a6d3545b532dfd149da715abae4fda2a3adb6d74e525d0d5e51f46909b'], + }), + ('py-cpuinfo', '9.0.0', { + 'modulename': 'cpuinfo', + 'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'], + }) +] + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +sanity_check_commands = ["python -c 'import psi4'"] + +moduleclass = 'chem' diff --git a/p/PSI4/PSI4-1.8.1-foss-2022b.eb b/p/PSI4/PSI4-1.8.1-foss-2022b.eb new file mode 100644 index 00000000..344c27af --- /dev/null +++ b/p/PSI4/PSI4-1.8.1-foss-2022b.eb @@ -0,0 +1,92 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'EB_PSI' + +name = 'PSI4' +version = '1.8.1' + +homepage = 'https://www.psicode.org/' +description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for +efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform +computations with more than 2500 basis functions running serially or in parallel. +""" + +toolchain = {'name': 'foss', 'version': '2022b'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/psi4/psi4/archive'] +sources = ['v%(version)s.tar.gz'] +patches = [ + 'PSI4-%(version)s_fix_cmake_release.patch', + 'PSI4-%(version)s_fix_snsmp2_version.patch', +] +checksums = [ + 'f1431a68fd67ae8c31fdb3a8c135061d148246b9687c80decdc1b7ad917fe80b', # v1.8.1.tar.gz + '4b9e7a4335cceae568f44bb3207b4c516ffa15afdee5d04fd855326c4a930710', # PSI4-1.8.1_fix_cmake_release.patch + '3000a33e65352ea42b83f52cba10dd96b872ce5b429272a787d5cbfd4c1a5186', # PSI4-1.8.1_fix_snsmp2_version.patch +] + +dependencies = [ + ('Python', '3.10.8'), + ('libxc', '6.1.0'), + ('CheMPS2', '1.8.12'), + ('networkx', '3.1'), + ('psutil', '5.9.5'), + ('pytest', '7.2.2'), + ('Boost', '1.81.0'), +] + +builddependencies = [ + ('CMake', '3.24.3'), + ('Eigen', '3.4.0'), +] + +configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF ' +# Install python module to the standard location instead of lib +configopts += '-DPYMOD_INSTALL_LIBDIR=/python%(pyshortver)s/site-packages ' +# Add bundled (downloaded) packages +# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore +configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON ' +# allow PSI4 to download and build a forked version of PCMSolver otherwise tests fail +configopts += '-DENABLE_PCMSolver=ON ' + +# runtest uses ctest, and some of the tests have to be manually compared +# to the reference output (those tests are marked failed) +# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework) +# runtest = '-L smoke' +runtest = False + +exts_defaultclass = 'PythonPackage' +exts_filter = ("python -c 'import %(ext_name)s'", '') +exts_default_options = { + 'source_urls': [PYPI_SOURCE], + 'download_dep_fail': True, + 'use_pip': True, +} + +exts_list = [ + ('typing_extensions', '4.5.0', { + 'checksums': ['5cb5f4a79139d699607b3ef622a1dedafa84e115ab0024e0d9c044a9479ca7cb'], + }), + ('pydantic', '1.10.5', { + 'checksums': ['9e337ac83686645a46db0e825acceea8e02fca4062483f40e9ae178e8bd1103a'], + }), + ('Pint', '0.20.1', { + 'checksums': ['387cf04078dc7dfe4a708033baad54ab61d82ab06c4ee3d4922b1e45d5626067'], + }), + ('msgpack-python', '0.5.6', { + 'modulename': 'msgpack', + 'checksums': ['378cc8a6d3545b532dfd149da715abae4fda2a3adb6d74e525d0d5e51f46909b'], + }), + ('py-cpuinfo', '9.0.0', { + 'modulename': 'cpuinfo', + 'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'], + }) +] + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +sanity_check_commands = ["python -c 'import psi4'"] + +moduleclass = 'chem' diff --git a/p/PSI4/PSI4-1.8.1_fix_cmake_release.patch b/p/PSI4/PSI4-1.8.1_fix_cmake_release.patch new file mode 100644 index 00000000..f76d1645 --- /dev/null +++ b/p/PSI4/PSI4-1.8.1_fix_cmake_release.patch @@ -0,0 +1,88 @@ +--- cmake/autocmake_safeguards.cmake.orig 2023-08-29 08:57:24.929815366 +0200 ++++ cmake/autocmake_safeguards.cmake 2023-08-29 08:57:42.642543863 +0200 +@@ -19,9 +19,9 @@ + string(TOLOWER "${CMAKE_BUILD_TYPE}" cmake_build_type_tolower) + string(TOUPPER "${CMAKE_BUILD_TYPE}" cmake_build_type_toupper) + +-if(NOT cmake_build_type_tolower STREQUAL "debug" AND +- NOT cmake_build_type_tolower STREQUAL "release" AND +- NOT cmake_build_type_tolower STREQUAL "minsizerel" AND +- NOT cmake_build_type_tolower STREQUAL "relwithdebinfo") +- message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo, MinSizeRel (case-insensitive).") +-endif() ++#if(NOT cmake_build_type_tolower STREQUAL "debug" AND ++# NOT cmake_build_type_tolower STREQUAL "release" AND ++# NOT cmake_build_type_tolower STREQUAL "minsizerel" AND ++# NOT cmake_build_type_tolower STREQUAL "relwithdebinfo") ++# message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo, MinSizeRel (case-insensitive).") ++#endif() +--- external/upstream/dkh/CMakeLists.txt.orig 2023-08-29 08:59:24.865976968 +0200 ++++ external/upstream/dkh/CMakeLists.txt 2023-08-29 08:59:10.778192908 +0200 +@@ -16,6 +16,7 @@ + DEPENDS lapack_external + URL https://github.com/psi4/dkh/archive/319b320.tar.gz # v1.2 + cmake + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- external/upstream/gau2grid/CMakeLists.txt.orig 2023-08-29 09:00:01.516415185 +0200 ++++ external/upstream/gau2grid/CMakeLists.txt 2023-08-29 09:00:15.698197805 +0200 +@@ -15,6 +15,7 @@ + DEPENDS pybind11_external + URL https://github.com/dgasmith/gau2grid/archive/v2.0.7.tar.gz + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- external/upstream/gdma/CMakeLists.txt.orig 2023-08-29 09:01:04.198454386 +0200 ++++ external/upstream/gdma/CMakeLists.txt 2023-08-29 09:01:17.107256518 +0200 +@@ -15,6 +15,7 @@ + ExternalProject_Add(gdma_external + URL https://github.com/psi4/gdma/archive/9d607d7.tar.gz # v2.2.6-2-g9d607d7 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- external/upstream/libefp/CMakeLists.txt.orig 2023-08-29 09:01:45.749817481 +0200 ++++ external/upstream/libefp/CMakeLists.txt 2023-08-29 09:01:59.741603013 +0200 +@@ -16,6 +16,7 @@ + DEPENDS lapack_external + URL https://github.com/ilyak/libefp/archive/15cd7ce.tar.gz # v1.5.0 + 10 (docs and a cmake lapack patch) + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- external/upstream/libint/CMakeLists.txt.orig 2023-08-29 09:02:25.014215631 +0200 ++++ external/upstream/libint/CMakeLists.txt 2023-08-29 09:02:53.398780549 +0200 +@@ -15,6 +15,7 @@ + ExternalProject_Add(libint_external + # "git checkout" fails on Windows, because of "*" in filenames (e.g. basis set files) + URL https://github.com/loriab/libint/archive/libint_t.tar.gz ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- external/upstream/libxc/CMakeLists.txt.orig 2023-08-29 09:03:24.575302187 +0200 ++++ external/upstream/libxc/CMakeLists.txt 2023-08-29 09:04:04.574688274 +0200 +@@ -23,6 +23,7 @@ + #GIT_REPOSITORY https://gitlab.com/libxc/libxc.git + #GIT_TAG 5.1.5 + #UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- external/upstream/pcmsolver/CMakeLists.txt.orig 2023-08-29 09:04:35.121219443 +0200 ++++ external/upstream/pcmsolver/CMakeLists.txt 2023-08-29 09:05:03.454784578 +0200 +@@ -27,6 +27,7 @@ + #URL https://github.com/PCMSolver/pcmsolver/archive/v1.3.1.tar.gz + #URL https://github.com/loriab/pcmsolver/archive/v1211.tar.gz + URL https://github.com/loriab/pcmsolver/archive/v123_plus_ming.tar.gz ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/downloaded/autocmake_safeguards.cmake + UPDATE_COMMAND "" + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} diff --git a/p/PSI4/PSI4-1.8.1_fix_snsmp2_version.patch b/p/PSI4/PSI4-1.8.1_fix_snsmp2_version.patch new file mode 100644 index 00000000..0a7240af --- /dev/null +++ b/p/PSI4/PSI4-1.8.1_fix_snsmp2_version.patch @@ -0,0 +1,15 @@ +Fixes build error 'Versioning for this project requires either an sdist tarball, or access to an upstream git repository' +--- psi4-1.8.1/external/downstream/snsmp2/CMakeLists.txt 2023-02-22 14:56:49.000000000 +0000 ++++ psi4-1.8.1/external/downstream/snsmp2/CMakeLists.txt 2023-02-22 15:00:11.000000000 +0000 +@@ -22,7 +22,7 @@ + URL https://github.com/DEShawResearch/sns-mp2/archive/12462c6.tar.gz # v1.0 + 26 + CONFIGURE_COMMAND "" + UPDATE_COMMAND "" +- BUILD_COMMAND ${Python_EXECUTABLE} setup.py build ++ BUILD_COMMAND PBR_VERSION=1.0 ${Python_EXECUTABLE} setup.py build + BUILD_IN_SOURCE 1 +- INSTALL_COMMAND ${Python_EXECUTABLE} setup.py install ++ INSTALL_COMMAND PBR_VERSION=1.0 ${Python_EXECUTABLE} setup.py install + --record=record.txt + --single-version-externally-managed + --install-lib=${STAGED_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}) diff --git a/p/pytest/pytest-7.2.2-GCCcore-12.2.0.eb b/p/pytest/pytest-7.2.2-GCCcore-12.2.0.eb new file mode 100644 index 00000000..dc3c1419 --- /dev/null +++ b/p/pytest/pytest-7.2.2-GCCcore-12.2.0.eb @@ -0,0 +1,83 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'PythonBundle' + +name = 'pytest' +version = '7.2.2' + +homepage = 'https://docs.pytest.org/en/latest/' +description = """The pytest framework makes it easy to write small, +readable tests, and can scale to support complex functional testing for +applications and libraries.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('Python', '3.10.8'), +] + +use_pip = True + +exts_default_options = {'source_urls': [PYPI_LOWER_SOURCE]} + +# Note! Some of the file system related tests may fail on shared file systems. +# Notably TestPOSIXLocalPath.test_copy_stat_file, TestPOSIXLocalPath.test_copy_stat_dir +# and test_source_mtime_long_long are known to fail on GPFS +# Build with buildpath and tmpdir set to a local file system to avoid this +# or use --ignore-test-failures +_skip_tests = [ + 'testing/io/test_terminalwriter.py', + 'testing/test_terminal.py', + 'testing/test_debugging.py', + 'testing/test_config.py', + 'testing/test_helpconfig.py', +] +_ignore_tests = ' --ignore='.join(_skip_tests) + +exts_list = [ + ('tomli', '2.0.1', { + 'checksums': ['de526c12914f0c550d15924c62d72abc48d6fe7364aa87328337a31007fe8a4f'], + }), + ('setuptools-scm', '7.1.0', { + 'source_tmpl': 'setuptools_scm-%(version)s.tar.gz', + 'checksums': ['6c508345a771aad7d56ebff0e70628bf2b0ec7573762be9960214730de278f27'], + }), + ('flit-core', '3.8.0', { + 'source_tmpl': 'flit_core-%(version)s.tar.gz', + 'checksums': ['b305b30c99526df5e63d6022dd2310a0a941a187bd3884f4c8ef0418df6c39f3'], + }), + ('flit-scm', '1.7.0', { + 'source_tmpl': 'flit_scm-%(version)s.tar.gz', + 'checksums': ['961bd6fb24f31bba75333c234145fff88e6de0a90fc0f7e5e7c79deca69f6bb2'], + }), + ('exceptiongroup', '1.1.0', { + 'checksums': ['bcb67d800a4497e1b404c2dd44fca47d3b7a5e5433dbab67f96c1a685cdfdf23'], + }), + ('hypothesis', '6.54.6', { + 'checksums': ['2d5e2d5ccd0efce4e0968a6164f4e4853f808e33f4d91490c975c98beec0c7c3'], + }), + ('elementpath', '4.0.1', { + 'checksums': ['1162e4c8e5501bd36291b668f4449b8125fea5ef64a26da8d71da31126725aa5'], + }), + ('xmlschema', '2.2.2', { + 'checksums': ['0caa96668807b4b51c42a0fe2b6610752bc59f069615df3e34dcfffb962973fd'], + }), + (name, version, { + 'checksums': ['c99ab0c73aceb050f68929bc93af19ab6db0558791c6a0715723abe9d0ade9d4'], + }), +] + +sanity_check_commands = [ + "python -c 'import pytest'", +# 'cd %%(builddir)s/%%(name)s/%%(name)s-%%(version)s && %%(installdir)s/bin/pytest --ignore=%s testing' +# % _ignore_tests, +] + +#sanity_pip_check = True + +moduleclass = 'lib' diff --git a/s/SciPy-bundle/SciPy-bundle-2023.02-foss-2022b.eb b/s/SciPy-bundle/SciPy-bundle-2023.02-foss-2022b.eb new file mode 100644 index 00000000..792376a7 --- /dev/null +++ b/s/SciPy-bundle/SciPy-bundle-2023.02-foss-2022b.eb @@ -0,0 +1,90 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'PythonBundle' + +name = 'SciPy-bundle' +version = '2023.02' + +homepage = 'https://python.org/' +description = "Bundle of Python packages for scientific software" + +toolchain = {'name': 'foss', 'version': '2022b'} +toolchainopts = {'pic': True, 'lowopt': True} + +builddependencies = [ + ('hypothesis', '6.68.2'), + ('UnZip', '6.0'), + # scipy >= 1.9.0 uses Meson/Ninja + ('Meson', '0.64.0'), + ('Ninja', '1.11.1'), + ('pkgconf', '1.9.3'), # required by scipy +] + +dependencies = [ + ('Python', '3.10.8'), + ('pybind11', '2.10.3'), # required by scipy +] + +use_pip = True + +# order is important! +exts_list = [ + ('numpy', '1.24.2', { + 'patches': ['numpy-1.22.3_disable-broken-override-test.patch'], + 'checksums': [ + {'numpy-1.24.2.tar.gz': '003a9f530e880cb2cd177cba1af7220b9aa42def9c4afc2a2fc3ee6be7eb2b22'}, + {'numpy-1.22.3_disable-broken-override-test.patch': + '9c589bb073b28b25ff45eb3c63c57966aa508dd8b318d0b885b6295271e4983c'}, + ], + }), + ('ply', '3.11', { + 'checksums': ['00c7c1aaa88358b9c765b6d3000c6eec0ba42abca5351b095321aef446081da3'], + }), + ('gast', '0.5.3', { + 'checksums': ['cfbea25820e653af9c7d1807f659ce0a0a9c64f2439421a7bba4f0983f532dea'], + }), + ('beniget', '0.4.1', { + 'checksums': ['75554b3b8ad0553ce2f607627dad3d95c60c441189875b98e097528f8e23ac0c'], + }), + ('pythran', '0.12.1', { + 'checksums': ['702c2701187cfb38f66c0c20cc85d04d0e156d260a8d92892da65947faa5360e'], + }), + ('scipy', '1.10.1', { + 'patches': [ + 'scipy-1.10.1_disable-tests.patch', + 'scipy-1.10.1_xfail-aarch64_test_maxiter_worsening.patch', + 'scipy-1.10.1_fix-lobpcg-test.patch', + ], + 'checksums': [ + {'scipy-1.10.1.tar.gz': '2cf9dfb80a7b4589ba4c40ce7588986d6d5cebc5457cad2c2880f6bc2d42f3a5'}, + {'scipy-1.10.1_disable-tests.patch': '5d36d416fb7ea9297514c3988d9f506793e39dc4c0daedccf6733c3dd7e3dcc0'}, + {'scipy-1.10.1_xfail-aarch64_test_maxiter_worsening.patch': + '48177d6af51cf3e3d46aed8425807f0a65a498f7558f475032e0ad846559a23e'}, + {'scipy-1.10.1_fix-lobpcg-test.patch': 'eb4c576959108df0b1749705e64fe42e79edcf5aa8f6b4d7908f9b136d0d6648'}, + ], + 'enable_slow_tests': True, + 'ignore_test_result': False, + }), + ('numexpr', '2.8.4', { + 'checksums': ['d5432537418d18691b9115d615d6daa17ee8275baef3edf1afbbf8bc69806147'], + }), + ('Bottleneck', '1.3.5', { + 'checksums': ['2c0d27afe45351f6f421893362621804fa7dea14fe29a78eaa52d4323f646de7'], + }), + ('pandas', '1.5.3', { + 'preinstallopts': "export PANDAS_CI=0 && ", + 'checksums': ['74a3fd7e5a7ec052f183273dc7b0acd3a863edf7520f5d3a1765c04ffdb3b0b1'], + }), + ('mpmath', '1.2.1', { + 'checksums': ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'], + }), + ('deap', '1.3.3', { + 'checksums': ['8772f1b0fff042d5e516b0aebac2c706243045aa7d0de8e0b8658f380181cf31'], + 'modulename': 'deap.base', + }), +] + +sanity_pip_check = True + +moduleclass = 'lang'