diff --git a/g/GROMACS/GROMACS-2022-foss-2022a-constantph.eb b/g/GROMACS/GROMACS-2022-foss-2020a-constantph.eb similarity index 90% rename from g/GROMACS/GROMACS-2022-foss-2022a-constantph.eb rename to g/GROMACS/GROMACS-2022-foss-2020a-constantph.eb index dd4b7144..b72c4019 100644 --- a/g/GROMACS/GROMACS-2022-foss-2022a-constantph.eb +++ b/g/GROMACS/GROMACS-2022-foss-2020a-constantph.eb @@ -1,6 +1,7 @@ # IT4Innovations 2023 -# JK +# JK, LK # pokus o na prase instalaci devel verze, ktera by v budoucnu mela byt mergnuta do GROMACSu +# GCC <= 9 name = 'GROMACS' version = '2022' @@ -19,7 +20,7 @@ for both single and double precision. It also contains the gmxapi extension for the single precision MPI build. """ -toolchain = {'name': 'foss', 'version': '2022a'} +toolchain = {'name': 'foss', 'version': '2020a'} toolchainopts = {'openmp': True, 'usempi': True} source_urls = ['https://gitlab.com/gromacs-constantph/constantph/-/archive/main/'] @@ -45,14 +46,14 @@ checksums = [ ] builddependencies = [ - ('CMake', '3.23.1'), - ('scikit-build', '0.15.0'), + ('CMake', '3.16.4'), + ('scikit-build', '0.10.0', '-Python-3.8.2'), ] dependencies = [ - ('Python', '3.10.4'), - ('SciPy-bundle', '2022.05'), - ('networkx', '2.8.4'), + ('Python', '3.8.2'), + ('SciPy-bundle', '2020.03', '-Python-3.8.2'), + ('networkx', '2.4', '-Python-3.8.2'), ] exts_defaultclass = 'PythonPackage' diff --git a/j/Julia/Julia-1.8.5-linux-x86_64.eb b/j/Julia/Julia-1.8.5-linux-x86_64.eb new file mode 100644 index 00000000..d1704927 --- /dev/null +++ b/j/Julia/Julia-1.8.5-linux-x86_64.eb @@ -0,0 +1,41 @@ +# IT4Innovations +# 2023 LK + +easyblock = 'Tarball' + +name = 'Julia' +version = '1.8.5' +versionsuffix = '-linux-x86_64' + +homepage = 'https://julialang.org' +description = "Julia is a high-level, high-performance dynamic programming language for numerical computing" + +toolchain = SYSTEM + +source_urls = ['https://julialang-s3.julialang.org/bin/linux/x64/%(version_major_minor)s/'] +sources = ['%(namelower)s-%(version)s%(versionsuffix)s.tar.gz'] +checksums = ['e71a24816e8fe9d5f4807664cbbb42738f5aa9fe05397d35c81d4c5d649b9d05'] + +sanity_check_paths = { + 'files': ['bin/julia', 'include/julia/julia.h', 'lib/libjulia.%s' % SHLIB_EXT], + 'dirs': ['bin', 'etc', 'include', 'lib', 'share'] +} + +sanity_check_commands = ['julia --help'] + +_depot_paths = ':'.join([ + # default shared directory in install dir + #'%(installdir)s/share/julia', + # allow users to add their own packages to Julia + '~/.julia', +]) + +modextravars = { + 'JULIA_DEPOT_PATH': _depot_paths, + # 'set JULIA_HISTORY to user's DEPOT_PATH (~/.julia) + # by default it will point to the DEPOT_PATH (install dir) of the last module loaded + # https://docs.julialang.org/en/v1/manual/environment-variables/#JULIA_HISTORY + 'JULIA_HISTORY': '~/.julia/logs/repl_history.jl', +} + +moduleclass = 'lang' diff --git a/n/NVSHMEM/NVSHMEM-2.8.0-gompi-2022a-CUDA-11.7.0-IBGDA.eb b/n/NVSHMEM/NVSHMEM-2.8.0-gompi-2022a-CUDA-11.7.0-IBGDA.eb new file mode 100644 index 00000000..bdd98b18 --- /dev/null +++ b/n/NVSHMEM/NVSHMEM-2.8.0-gompi-2022a-CUDA-11.7.0-IBGDA.eb @@ -0,0 +1,74 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'NVSHMEM' +version = '2.9.0' +versionsuffix = '-CUDA-%(cudaver)s-IBGDA' + +homepage = 'https://developer.nvidia.com/nvshmem' +description = """NVSHMEM is a parallel programming interface based on OpenSHMEM that provides +efficient and scalable communication for NVIDIA GPU clusters. NVSHMEM creates a +global address space for data that spans the memory of multiple GPUs and can be +accessed with fine-grained GPU-initiated operations, CPU-initiated operations, +and operations on CUDA streams. +""" + +toolchain = {'name': 'gompi', 'version': '2022a'} + +download_instructions = """The sources of NVSHMEM can be downloaded at NVIDIA's webpage when you have signed up for +their (free) developer program: +https://developer.nvidia.com/nvshmem-downloads""" + +sources = ['%(namelower)s_src_%(version)s-2.tar.xz'] +checksums = ['c0e0d1a5b13f3e2f12fd79b44645dde5370e2baf7392082aee7aa0a0063d75a6'] + +builddependencies = [ + ('Autotools', '20220317'), + ('pkgconf', '1.8.0'), +] + +dependencies = [ + ('CUDA', '11.7.0', '', SYSTEM), + ('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'), + ('NCCL', '2.12.12', '-CUDA-%(cudaver)s'), +] + +skipsteps = ['configure'] + +prebuildopts = 'export %s &&' % ' '.join([ + 'NVSHMEM_USE_GDRCOPY=1', + 'NVSHMEM_IBGDA_SUPPORT=1 ', + 'GDRCOPY_HOME=${EBROOTGDRCOPY}', + + 'MPI_HOME=${EBROOTOPENMPI}', + 'NVSHMEM_MPI_SUPPORT=1', + 'NVSHMEMTEST_USE_MPI_LAUNCHER=1', + + 'NCCL_HOME=${EBROOTNCCL}', + 'NVSHMEM_USE_NCCL=1', + + 'NVSHMEM_BUILDDIR=%(builddir)s', + 'NVSHMEM_EXAMPLES_BUILDDIR=${NVSHMEM_BUILDDIR}/examples/obj', + 'NVSHMEM_OTHERTEST_BUILDDIR=${NVSHMEM_BUILDDIR}/othertest/obj', + 'NVSHMEM_TEST_BUILDDIR=${NVSHMEM_BUILDDIR}/test/obj', + 'NVSHMEM_PERFTEST_BUILDDIR=${NVSHMEM_BUILDDIR}/perftest/obj', + + 'NVSHMEM_PREFIX=%(installdir)s', + 'NVSHMEM_EXAMPLES_INSTALL=${NVSHMEM_PREFIX}/examples', + 'NVSHMEM_OTHERTEST_INSTALL=${NVSHMEM_PREFIX}/othertest', + 'NVSHMEM_PERFTEST_INSTALL=${NVSHMEM_PREFIX}/perftest', + 'NVSHMEM_TEST_INSTALL=${NVSHMEM_PREFIX}/test', +]) + +preinstallopts = prebuildopts + +sanity_check_paths = { + 'files': ['lib/libnvshmem.a', 'lib/nvshmem_bootstrap_mpi.%s' % SHLIB_EXT], + 'dirs': ['include'] +} + +modextravars = {'NVSHMEM_HOME': '%(installdir)s'} + +moduleclass = 'devel'