From 54e9fa82d576828fe602a5d94b3729a4a9e0f84c Mon Sep 17 00:00:00 2001 From: Lukas Krupcik Date: Mon, 25 Sep 2023 09:14:47 +0200 Subject: [PATCH] modified: g/GROMACS/GROMACS-2022-fosscuda-2020b.eb new file: g/GROMACS/GROMACS-iostream.patch new file: h/hwloc/hwloc-2.8.0-GCCcore-12.2.0.eb new file: h/hwloc/hwloc-2.8.0-GCCcore-12.3.0.eb modified: i/iimpi/iimpi-2020a.eb new file: i/iimpi/iimpi-2020b.eb new file: i/iimpi/iimpi-2021a.eb new file: i/iimpi/iimpi-2021b.eb new file: i/iimpi/iimpi-2022a.eb new file: i/iimpi/iimpi-2022b.eb new file: i/iimpi/iimpi-2023a.eb new file: i/impi/impi-2021.4.0-intel-compilers-2022.1.0.eb new file: i/impi/impi-2021.4.0-intel-compilers-2022.2.1.eb new file: i/impi/impi-2021.4.0-intel-compilers-2023.1.0.eb new file: i/impi/impi-2021.9.0-intel-compilers-2023.1.0-test.eb new file: i/impi/impi-2021.9.0-intel-compilers-2023.1.0.eb new file: i/intel/intel-2020.00.eb new file: i/intel/intel-2020.06-impi-18.5.eb new file: i/intel/intel-2020.12.eb modified: i/intel/intel-2020a.eb new file: i/intel/intel-2021a.eb new file: i/intel/intel-2021b.eb new file: i/intel/intel-2022a.eb new file: i/intel/intel-2022b.eb new file: i/intel/intel-2023a.eb new file: l/LAre3d/LAre3d-20230726-intel-2022b-v2.eb new file: l/libxml2/libxml2-2.10.3-GCCcore-12.2.0.eb new file: l/libxml2/libxml2-2.10.3-GCCcore-12.3.0.eb new file: n/networkx/networkx-2.5-fosscuda-2020b.eb modified: o/OpenMPI/OpenMPI-4.1.4-GCC-11.3.0.eb new file: o/OpenMPI/OpenMPI-4.1.5-GCC-12.2.0.eb modified: o/OpenMPI/OpenMPI-4.1.5-NVHPC-23.5-CUDA-12.2.0.eb new file: p/PMIx/PMIx-4.2.6-GCC-12.2.0.eb new file: p/PyTorch/PyTorch-1.10.0-fosscuda-2020b.eb new file: p/PyTorch/PyTorch-1.13.1-foss-2022b.eb new file: p/phonopy/phonopy-2.16.3-foss-2022a.eb new file: p/phonopy/phonopy-2.20.0-conda.eb new file: p/phonopy/phonopy-2.20.0-foss-2022a.eb new file: u/UCX/UCX-1.14.1-GCCcore-11.3.0.eb new file: u/UCX/UCX-1.14.1-GCCcore-12.3.0-test.eb new file: v/VisIt/VisIt-2.13.3.eb new file: x/XZ/XZ-5.2.7-GCCcore-12.2.0.eb new file: x/XZ/XZ-5.2.7-GCCcore-12.3.0.eb new file: z/zlib/zlib-1.2.12-GCCcore-12.2.0.eb new file: z/zlib/zlib-1.2.12-GCCcore-12.3.0.eb deleted: o/OpenMPI/OpenMPI-4.1.5-GCC-12.3.0.eb --- g/GROMACS/GROMACS-2022-fosscuda-2020b.eb | 11 +- g/GROMACS/GROMACS-iostream.patch | 11 ++ h/hwloc/hwloc-2.8.0-GCCcore-12.2.0.eb | 45 +++++ h/hwloc/hwloc-2.8.0-GCCcore-12.3.0.eb | 48 ++++++ i/iimpi/iimpi-2020a.eb | 6 +- i/iimpi/iimpi-2020b.eb | 18 ++ i/iimpi/iimpi-2021a.eb | 18 ++ i/iimpi/iimpi-2021b.eb | 18 ++ i/iimpi/iimpi-2022a.eb | 20 +++ i/iimpi/iimpi-2022b.eb | 20 +++ i/iimpi/iimpi-2023a.eb | 20 +++ .../impi-2021.4.0-intel-compilers-2022.1.0.eb | 38 +++++ .../impi-2021.4.0-intel-compilers-2022.2.1.eb | 38 +++++ .../impi-2021.4.0-intel-compilers-2023.1.0.eb | 38 +++++ ...-2021.9.0-intel-compilers-2023.1.0-test.eb | 25 +++ .../impi-2021.9.0-intel-compilers-2023.1.0.eb | 19 +++ i/intel/intel-2020.00.eb | 22 +++ i/intel/intel-2020.06-impi-18.5.eb | 21 +++ i/intel/intel-2020.12.eb | 21 +++ i/intel/intel-2020a.eb | 5 +- i/intel/intel-2021a.eb | 21 +++ i/intel/intel-2021b.eb | 22 +++ i/intel/intel-2022a.eb | 25 +++ i/intel/intel-2022b.eb | 25 +++ i/intel/intel-2023a.eb | 22 +++ l/LAre3d/LAre3d-20230726-intel-2022b-v2.eb | 29 ++++ l/libxml2/libxml2-2.10.3-GCCcore-12.2.0.eb | 27 +++ l/libxml2/libxml2-2.10.3-GCCcore-12.3.0.eb | 30 ++++ n/networkx/networkx-2.5-fosscuda-2020b.eb | 27 +++ o/OpenMPI/OpenMPI-4.1.4-GCC-11.3.0.eb | 1 - ...-12.3.0.eb => OpenMPI-4.1.5-GCC-12.2.0.eb} | 28 ++-- .../OpenMPI-4.1.5-NVHPC-23.5-CUDA-12.2.0.eb | 1 - p/PMIx/PMIx-4.2.6-GCC-12.2.0.eb | 48 ++++++ p/PyTorch/PyTorch-1.10.0-fosscuda-2020b.eb | 150 +++++++++++++++++ p/PyTorch/PyTorch-1.13.1-foss-2022b.eb | 157 ++++++++++++++++++ p/phonopy/phonopy-2.16.3-foss-2022a.eb | 35 ++++ p/phonopy/phonopy-2.20.0-conda.eb | 27 +++ p/phonopy/phonopy-2.20.0-foss-2022a.eb | 38 +++++ u/UCX/UCX-1.14.1-GCCcore-11.3.0.eb | 59 +++++++ u/UCX/UCX-1.14.1-GCCcore-12.3.0-test.eb | 60 +++++++ v/VisIt/VisIt-2.13.3.eb | 29 ++++ x/XZ/XZ-5.2.7-GCCcore-12.2.0.eb | 37 +++++ x/XZ/XZ-5.2.7-GCCcore-12.3.0.eb | 37 +++++ z/zlib/zlib-1.2.12-GCCcore-12.2.0.eb | 30 ++++ z/zlib/zlib-1.2.12-GCCcore-12.3.0.eb | 33 ++++ 45 files changed, 1435 insertions(+), 25 deletions(-) create mode 100644 g/GROMACS/GROMACS-iostream.patch create mode 100644 h/hwloc/hwloc-2.8.0-GCCcore-12.2.0.eb create mode 100644 h/hwloc/hwloc-2.8.0-GCCcore-12.3.0.eb create mode 100644 i/iimpi/iimpi-2020b.eb create mode 100644 i/iimpi/iimpi-2021a.eb create mode 100644 i/iimpi/iimpi-2021b.eb create mode 100644 i/iimpi/iimpi-2022a.eb create mode 100644 i/iimpi/iimpi-2022b.eb create mode 100644 i/iimpi/iimpi-2023a.eb create mode 100644 i/impi/impi-2021.4.0-intel-compilers-2022.1.0.eb create mode 100644 i/impi/impi-2021.4.0-intel-compilers-2022.2.1.eb create mode 100644 i/impi/impi-2021.4.0-intel-compilers-2023.1.0.eb create mode 100644 i/impi/impi-2021.9.0-intel-compilers-2023.1.0-test.eb create mode 100644 i/impi/impi-2021.9.0-intel-compilers-2023.1.0.eb create mode 100644 i/intel/intel-2020.00.eb create mode 100644 i/intel/intel-2020.06-impi-18.5.eb create mode 100644 i/intel/intel-2020.12.eb create mode 100644 i/intel/intel-2021a.eb create mode 100644 i/intel/intel-2021b.eb create mode 100644 i/intel/intel-2022a.eb create mode 100644 i/intel/intel-2022b.eb create mode 100644 i/intel/intel-2023a.eb create mode 100644 l/LAre3d/LAre3d-20230726-intel-2022b-v2.eb create mode 100644 l/libxml2/libxml2-2.10.3-GCCcore-12.2.0.eb create mode 100644 l/libxml2/libxml2-2.10.3-GCCcore-12.3.0.eb create mode 100644 n/networkx/networkx-2.5-fosscuda-2020b.eb rename o/OpenMPI/{OpenMPI-4.1.5-GCC-12.3.0.eb => OpenMPI-4.1.5-GCC-12.2.0.eb} (79%) create mode 100644 p/PMIx/PMIx-4.2.6-GCC-12.2.0.eb create mode 100644 p/PyTorch/PyTorch-1.10.0-fosscuda-2020b.eb create mode 100644 p/PyTorch/PyTorch-1.13.1-foss-2022b.eb create mode 100644 p/phonopy/phonopy-2.16.3-foss-2022a.eb create mode 100644 p/phonopy/phonopy-2.20.0-conda.eb create mode 100644 p/phonopy/phonopy-2.20.0-foss-2022a.eb create mode 100644 u/UCX/UCX-1.14.1-GCCcore-11.3.0.eb create mode 100644 u/UCX/UCX-1.14.1-GCCcore-12.3.0-test.eb create mode 100644 v/VisIt/VisIt-2.13.3.eb create mode 100644 x/XZ/XZ-5.2.7-GCCcore-12.2.0.eb create mode 100644 x/XZ/XZ-5.2.7-GCCcore-12.3.0.eb create mode 100644 z/zlib/zlib-1.2.12-GCCcore-12.2.0.eb create mode 100644 z/zlib/zlib-1.2.12-GCCcore-12.3.0.eb diff --git a/g/GROMACS/GROMACS-2022-fosscuda-2020b.eb b/g/GROMACS/GROMACS-2022-fosscuda-2020b.eb index cb64782f..3e920cfa 100644 --- a/g/GROMACS/GROMACS-2022-fosscuda-2020b.eb +++ b/g/GROMACS/GROMACS-2022-fosscuda-2020b.eb @@ -36,6 +36,15 @@ patches = [ 'GROMACS-2019_increase_test_timeout_for_GPU.patch', # 'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch', 'GROMACS-2021.5_fix_threads_gpu_Gmxapitests.patch', + 'GROMACS-iostream.patch', +] + +checksums = [ + 'fad60d606c02e6164018692c6c9f2c159a9130c2bf32e8c5f4f1b6ba2dda2b68', + '406f5edd204be812f095a6f07ebc2673c5f6ddf1b1c1428fd336a80b9c629275', + '0d16f53d428155197a0ed0b0974ce03422f199d7c463c4a9156a3b99e3c86234', + '7d39da0b431fbc9e94e857552246eb0ec892f26b13e519b3706785cc5e01a563', + '51f649e0aca86676d059eafc5427283c3f2d1702aa2711531ddc72398417c466' ] builddependencies = [ @@ -45,7 +54,7 @@ builddependencies = [ dependencies = [ ('Python', '3.8.6'), - ('SciPy-bundle', '2020.11'), +# ('SciPy-bundle', '2020.11'), ('networkx', '2.5'), # ('PLUMED', local_plum_ver), ] diff --git a/g/GROMACS/GROMACS-iostream.patch b/g/GROMACS/GROMACS-iostream.patch new file mode 100644 index 00000000..4114d6e4 --- /dev/null +++ b/g/GROMACS/GROMACS-iostream.patch @@ -0,0 +1,11 @@ +--- python_packaging/sample_restraint/src/pythonmodule/export_plugin.cpp.orig 2023-09-21 13:20:50.320657581 +0200 ++++ python_packaging/sample_restraint/src/pythonmodule/export_plugin.cpp 2023-09-21 13:21:01.262549302 +0200 +@@ -9,7 +9,7 @@ + */ + + #include "export_plugin.h" +- ++#include + #include + + #include diff --git a/h/hwloc/hwloc-2.8.0-GCCcore-12.2.0.eb b/h/hwloc/hwloc-2.8.0-GCCcore-12.2.0.eb new file mode 100644 index 00000000..f6483901 --- /dev/null +++ b/h/hwloc/hwloc-2.8.0-GCCcore-12.2.0.eb @@ -0,0 +1,45 @@ +easyblock = 'ConfigureMake' + +name = 'hwloc' +version = '2.8.0' + +homepage = 'https://www.open-mpi.org/projects/hwloc/' + +description = """ + The Portable Hardware Locality (hwloc) software package provides a portable + abstraction (across OS, versions, architectures, ...) of the hierarchical + topology of modern architectures, including NUMA memory nodes, sockets, shared + caches, cores and simultaneous multithreading. It also gathers various system + attributes such as cache and memory information as well as the locality of I/O + devices such as network interfaces, InfiniBand HCAs or GPUs. It primarily + aims at helping applications with gathering information about modern computing + hardware so as to exploit it accordingly and efficiently. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://www.open-mpi.org/software/hwloc/v%(version_major_minor)s/downloads/'] +sources = [SOURCE_TAR_GZ] +checksums = ['20b2bd4df436827d8e50f7afeafb6f967259f2fb374ce7330244f8d0ed2dde6f'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('numactl', '2.0.16'), + ('libxml2', '2.10.3'), + ('libpciaccess', '0.17'), +] + +configopts = "--enable-libnuma=$EBROOTNUMACTL " +configopts += "--disable-cairo --disable-opencl --disable-cuda --disable-nvml --disable-gl --disable-libudev " + +sanity_check_paths = { + 'files': ['bin/lstopo', 'include/hwloc/linux.h', + 'lib/libhwloc.%s' % SHLIB_EXT], + 'dirs': ['share/man/man3'], +} +sanity_check_commands = ['lstopo'] + +moduleclass = 'system' diff --git a/h/hwloc/hwloc-2.8.0-GCCcore-12.3.0.eb b/h/hwloc/hwloc-2.8.0-GCCcore-12.3.0.eb new file mode 100644 index 00000000..303092e5 --- /dev/null +++ b/h/hwloc/hwloc-2.8.0-GCCcore-12.3.0.eb @@ -0,0 +1,48 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'hwloc' +version = '2.8.0' + +homepage = 'https://www.open-mpi.org/projects/hwloc/' + +description = """ + The Portable Hardware Locality (hwloc) software package provides a portable + abstraction (across OS, versions, architectures, ...) of the hierarchical + topology of modern architectures, including NUMA memory nodes, sockets, shared + caches, cores and simultaneous multithreading. It also gathers various system + attributes such as cache and memory information as well as the locality of I/O + devices such as network interfaces, InfiniBand HCAs or GPUs. It primarily + aims at helping applications with gathering information about modern computing + hardware so as to exploit it accordingly and efficiently. +""" + +toolchain = {'name': 'GCCcore', 'version': '12.3.0'} + +source_urls = ['https://www.open-mpi.org/software/hwloc/v%(version_major_minor)s/downloads/'] +sources = [SOURCE_TAR_GZ] +checksums = ['20b2bd4df436827d8e50f7afeafb6f967259f2fb374ce7330244f8d0ed2dde6f'] + +builddependencies = [ + ('binutils', '2.40'), +] + +dependencies = [ + ('numactl', '2.0.16'), + ('libxml2', '2.10.3'), + ('libpciaccess', '0.17'), +] + +configopts = "--enable-libnuma=$EBROOTNUMACTL " +configopts += "--disable-cairo --disable-opencl --disable-cuda --disable-nvml --disable-gl --disable-libudev " + +sanity_check_paths = { + 'files': ['bin/lstopo', 'include/hwloc/linux.h', + 'lib/libhwloc.%s' % SHLIB_EXT], + 'dirs': ['share/man/man3'], +} +sanity_check_commands = ['lstopo'] + +moduleclass = 'system' diff --git a/i/iimpi/iimpi-2020a.eb b/i/iimpi/iimpi-2020a.eb index 8e55d266..4c30378a 100644 --- a/i/iimpi/iimpi-2020a.eb +++ b/i/iimpi/iimpi-2020a.eb @@ -1,6 +1,4 @@ -# IT4Innovations 2021 -# LK - +# This is an easyconfig file for EasyBuild, see http://easybuilders.github.io/easybuild easyblock = 'Toolchain' name = 'iimpi' @@ -14,7 +12,7 @@ toolchain = SYSTEM local_compver = '2020.1.217' dependencies = [ ('iccifort', local_compver), - ('impi', '2019.9.304', '', ('iccifort', local_compver)), + ('impi', '2019.7.217', '', ('iccifort', local_compver)), ] moduleclass = 'toolchain' diff --git a/i/iimpi/iimpi-2020b.eb b/i/iimpi/iimpi-2020b.eb new file mode 100644 index 00000000..656957fc --- /dev/null +++ b/i/iimpi/iimpi-2020b.eb @@ -0,0 +1,18 @@ +# This is an easyconfig file for EasyBuild, see http://easybuilders.github.io/easybuild +easyblock = 'Toolchain' + +name = 'iimpi' +version = '2020b' + +homepage = 'https://software.intel.com/parallel-studio-xe' +description = """Intel C/C++ and Fortran compilers, alongside Intel MPI.""" + +toolchain = SYSTEM + +local_compver = '2020.4.304' +dependencies = [ + ('iccifort', local_compver), + ('impi', '2019.9.304', '', ('iccifort', local_compver)), +] + +moduleclass = 'toolchain' diff --git a/i/iimpi/iimpi-2021a.eb b/i/iimpi/iimpi-2021a.eb new file mode 100644 index 00000000..b5ebf60d --- /dev/null +++ b/i/iimpi/iimpi-2021a.eb @@ -0,0 +1,18 @@ +# This is an easyconfig file for EasyBuild, see http://easybuilders.github.io/easybuild +easyblock = 'Toolchain' + +name = 'iimpi' +version = '2021a' + +homepage = 'https://software.intel.com/parallel-studio-xe' +description = """Intel C/C++ and Fortran compilers, alongside Intel MPI.""" + +toolchain = SYSTEM + +local_comp_ver = '2021.2.0' +dependencies = [ + ('intel-compilers', local_comp_ver), + ('impi', local_comp_ver, '', ('intel-compilers', local_comp_ver)), +] + +moduleclass = 'toolchain' diff --git a/i/iimpi/iimpi-2021b.eb b/i/iimpi/iimpi-2021b.eb new file mode 100644 index 00000000..16600a0f --- /dev/null +++ b/i/iimpi/iimpi-2021b.eb @@ -0,0 +1,18 @@ +# This is an easyconfig file for EasyBuild, see http://easybuilders.github.io/easybuild +easyblock = 'Toolchain' + +name = 'iimpi' +version = '2021b' + +homepage = 'https://software.intel.com/parallel-studio-xe' +description = """Intel C/C++ and Fortran compilers, alongside Intel MPI.""" + +toolchain = SYSTEM + +local_comp_ver = '2021.4.0' +dependencies = [ + ('intel-compilers', local_comp_ver), + ('impi', local_comp_ver, '', ('intel-compilers', local_comp_ver)), +] + +moduleclass = 'toolchain' diff --git a/i/iimpi/iimpi-2022a.eb b/i/iimpi/iimpi-2022a.eb new file mode 100644 index 00000000..1603cbc7 --- /dev/null +++ b/i/iimpi/iimpi-2022a.eb @@ -0,0 +1,20 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'Toolchain' + +name = 'iimpi' +version = '2022a' + +homepage = 'https://software.intel.com/parallel-studio-xe' +description = """Intel C/C++ and Fortran compilers, alongside Intel MPI.""" + +toolchain = SYSTEM + +local_comp_ver = '2022.1.0' +dependencies = [ + ('intel-compilers', local_comp_ver), + ('impi', '2021.4.0', '', ('intel-compilers', local_comp_ver)), +] + +moduleclass = 'toolchain' diff --git a/i/iimpi/iimpi-2022b.eb b/i/iimpi/iimpi-2022b.eb new file mode 100644 index 00000000..273e784d --- /dev/null +++ b/i/iimpi/iimpi-2022b.eb @@ -0,0 +1,20 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'Toolchain' + +name = 'iimpi' +version = '2022b' + +homepage = 'https://software.intel.com/parallel-studio-xe' +description = """Intel C/C++ and Fortran compilers, alongside Intel MPI.""" + +toolchain = SYSTEM + +local_comp_ver = '2022.2.1' +dependencies = [ + ('intel-compilers', local_comp_ver), + ('impi', '2021.4.0', '', ('intel-compilers', local_comp_ver)), +] + +moduleclass = 'toolchain' diff --git a/i/iimpi/iimpi-2023a.eb b/i/iimpi/iimpi-2023a.eb new file mode 100644 index 00000000..412d5f48 --- /dev/null +++ b/i/iimpi/iimpi-2023a.eb @@ -0,0 +1,20 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'Toolchain' + +name = 'iimpi' +version = '2023a' + +homepage = 'https://software.intel.com/parallel-studio-xe' +description = """Intel C/C++ and Fortran compilers, alongside Intel MPI.""" + +toolchain = SYSTEM + +local_comp_ver = '2023.1.0' +dependencies = [ + ('intel-compilers', local_comp_ver), + ('impi', '2021.4.0', '', ('intel-compilers', local_comp_ver)), +] + +moduleclass = 'toolchain' diff --git a/i/impi/impi-2021.4.0-intel-compilers-2022.1.0.eb b/i/impi/impi-2021.4.0-intel-compilers-2022.1.0.eb new file mode 100644 index 00000000..d6d41c24 --- /dev/null +++ b/i/impi/impi-2021.4.0-intel-compilers-2022.1.0.eb @@ -0,0 +1,38 @@ +# IT4Innovations 2022 +# LK JK + +name = 'impi' +version = '2021.4.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html' +description = "Intel MPI Library, compatible with MPICH ABI" + +toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'} + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18186/'] +sources = ['l_mpi_oneapi_p_%(version)s.441_offline.sh'] +checksums = ['cc4b7072c61d0bd02b1c431b22d2ea3b84b967b59d2e587e77a9e7b2c24f2a29'] + +dependencies = [('UCX', '1.14.1')] + +accept_eula = True + +modextravars = { + "I_MPI_CC": "icc", + "I_MPI_CXX": "icpc", + "I_MPI_F77": "ifort", + "I_MPI_F90": "ifort", + "I_MPI_FC": "ifort", + "I_MPI_PMI_VALUE_LENGTH_MAX": "512", +} + +modaliases = { + "mpigcc": "mpigcc -cc=gcc", + "mpigxx": "mpigxx -cxx=g++", + "mpiicc": "mpiicc -cc=icc", + "mpiicpc":"mpiicpc -cxx=icpc", + "mpiifort": "mpiifort -f90=ifort", +} + +moduleclass = 'mpi' diff --git a/i/impi/impi-2021.4.0-intel-compilers-2022.2.1.eb b/i/impi/impi-2021.4.0-intel-compilers-2022.2.1.eb new file mode 100644 index 00000000..14139921 --- /dev/null +++ b/i/impi/impi-2021.4.0-intel-compilers-2022.2.1.eb @@ -0,0 +1,38 @@ +# IT4Innovations 2022 +# LK JK + +name = 'impi' +version = '2021.4.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html' +description = "Intel MPI Library, compatible with MPICH ABI" + +toolchain = {'name': 'intel-compilers', 'version': '2022.2.1'} + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18186/'] +sources = ['l_mpi_oneapi_p_%(version)s.441_offline.sh'] +checksums = ['cc4b7072c61d0bd02b1c431b22d2ea3b84b967b59d2e587e77a9e7b2c24f2a29'] + +dependencies = [('UCX', '1.14.1')] + +accept_eula = True + +modextravars = { + "I_MPI_CC": "icc", + "I_MPI_CXX": "icpc", + "I_MPI_F77": "ifort", + "I_MPI_F90": "ifort", + "I_MPI_FC": "ifort", + "I_MPI_PMI_VALUE_LENGTH_MAX": "512", +} + +modaliases = { + "mpigcc": "mpigcc -cc=gcc", + "mpigxx": "mpigxx -cxx=g++", + "mpiicc": "mpiicc -cc=icc", + "mpiicpc":"mpiicpc -cxx=icpc", + "mpiifort": "mpiifort -f90=ifort", +} + +moduleclass = 'mpi' diff --git a/i/impi/impi-2021.4.0-intel-compilers-2023.1.0.eb b/i/impi/impi-2021.4.0-intel-compilers-2023.1.0.eb new file mode 100644 index 00000000..b1a236e0 --- /dev/null +++ b/i/impi/impi-2021.4.0-intel-compilers-2023.1.0.eb @@ -0,0 +1,38 @@ +# IT4Innovations 2022 +# LK JK + +name = 'impi' +version = '2021.4.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html' +description = "Intel MPI Library, compatible with MPICH ABI" + +toolchain = {'name': 'intel-compilers', 'version': '2023.1.0'} + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18186/'] +sources = ['l_mpi_oneapi_p_%(version)s.441_offline.sh'] +checksums = ['cc4b7072c61d0bd02b1c431b22d2ea3b84b967b59d2e587e77a9e7b2c24f2a29'] + +dependencies = [('UCX', '1.14.1')] + +accept_eula = True + +modextravars = { + "I_MPI_CC": "icc", + "I_MPI_CXX": "icpc", + "I_MPI_F77": "ifort", + "I_MPI_F90": "ifort", + "I_MPI_FC": "ifort", + "I_MPI_PMI_VALUE_LENGTH_MAX": "512", +} + +modaliases = { + "mpigcc": "mpigcc -cc=gcc", + "mpigxx": "mpigxx -cxx=g++", + "mpiicc": "mpiicc -cc=icc", + "mpiicpc":"mpiicpc -cxx=icpc", + "mpiifort": "mpiifort -f90=ifort", +} + +moduleclass = 'mpi' diff --git a/i/impi/impi-2021.9.0-intel-compilers-2023.1.0-test.eb b/i/impi/impi-2021.9.0-intel-compilers-2023.1.0-test.eb new file mode 100644 index 00000000..8eaf6e5f --- /dev/null +++ b/i/impi/impi-2021.9.0-intel-compilers-2023.1.0-test.eb @@ -0,0 +1,25 @@ +# IT4Innovations +# LK 2023 + +name = 'impi' +version = '2021.9.0' +versionsuffix = '-test' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html' +description = "Intel MPI Library, compatible with MPICH ABI" + +toolchain = {'name': 'intel-compilers', 'version': '2023.1.0'} + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/IRC_NAS/718d6f8f-2546-4b36-b97b-bc58d5482ebf/'] +sources = ['l_mpi_oneapi_p_%(version)s.43482_offline.sh'] +checksums = ['5c170cdf26901311408809ced28498b630a494428703685203ceef6e62735ef8'] + +dependencies = [('UCX', '1.14.1', '-test')] + +modextravars = { + 'I_MPI_OFI_PROVIDER': 'MLX', + 'FI_PROVIDER': 'mlx', +} + +moduleclass = 'mpi' diff --git a/i/impi/impi-2021.9.0-intel-compilers-2023.1.0.eb b/i/impi/impi-2021.9.0-intel-compilers-2023.1.0.eb new file mode 100644 index 00000000..a0e10fbf --- /dev/null +++ b/i/impi/impi-2021.9.0-intel-compilers-2023.1.0.eb @@ -0,0 +1,19 @@ +# IT4Innovations +# LK 2023 + +name = 'impi' +version = '2021.9.0' + +homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html' +description = "Intel MPI Library, compatible with MPICH ABI" + +toolchain = {'name': 'intel-compilers', 'version': '2023.1.0'} + +# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html +source_urls = ['https://registrationcenter-download.intel.com/akdlm/IRC_NAS/718d6f8f-2546-4b36-b97b-bc58d5482ebf/'] +sources = ['l_mpi_oneapi_p_%(version)s.43482_offline.sh'] +checksums = ['5c170cdf26901311408809ced28498b630a494428703685203ceef6e62735ef8'] + +dependencies = [('UCX', '1.14.1')] + +moduleclass = 'mpi' diff --git a/i/intel/intel-2020.00.eb b/i/intel/intel-2020.00.eb new file mode 100644 index 00000000..2fb941ca --- /dev/null +++ b/i/intel/intel-2020.00.eb @@ -0,0 +1,22 @@ +easyblock = 'Toolchain' + +name = 'intel' +version = '2020.00' + +homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain' +description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_compver = '2020.0.166' +local_gccver = '9.2.0' +local_gccsuff = '-GCC-%s' % (local_gccver) +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.32', '', ('GCCcore', local_gccver)), + ('iccifort', local_compver, local_gccsuff), + ('impi', '2019.6.166', '', ('iccifort', '%s%s' % (local_compver, local_gccsuff))), + ('imkl', local_compver, '', ('iimpi', version)), +] + +moduleclass = 'toolchain' diff --git a/i/intel/intel-2020.06-impi-18.5.eb b/i/intel/intel-2020.06-impi-18.5.eb new file mode 100644 index 00000000..cfabfdcb --- /dev/null +++ b/i/intel/intel-2020.06-impi-18.5.eb @@ -0,0 +1,21 @@ +easyblock = 'Toolchain' + +name = 'intel' +version = '2020.06-impi-18.5' + +homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain' +description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_compver = '2020.1.217' +local_gccver = '9.3.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.34', '', ('GCCcore', local_gccver)), + ('iccifort', local_compver), + ('impi', '2018.5.288', '', ('iccifort', local_compver)), + ('imkl', local_compver, '', ('iimpi', version)), +] + +moduleclass = 'toolchain' diff --git a/i/intel/intel-2020.12.eb b/i/intel/intel-2020.12.eb new file mode 100644 index 00000000..ce1386ac --- /dev/null +++ b/i/intel/intel-2020.12.eb @@ -0,0 +1,21 @@ +easyblock = 'Toolchain' + +name = 'intel' +version = '2020.12' + +homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain' +description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_compver = '2021.1.2' +local_gccver = '10.2.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.35', '', ('GCCcore', local_gccver)), + ('intel-compilers', local_compver), + ('impi', '2021.1.1', '', ('intel-compilers', local_compver)), + ('imkl', '2021.1.1', '', ('iimpi', version)), +] + +moduleclass = 'toolchain' diff --git a/i/intel/intel-2020a.eb b/i/intel/intel-2020a.eb index d42bec90..99726a2e 100644 --- a/i/intel/intel-2020a.eb +++ b/i/intel/intel-2020a.eb @@ -1,6 +1,3 @@ -# IT4Innovations -# LK 2021 - easyblock = 'Toolchain' name = 'intel' @@ -17,7 +14,7 @@ dependencies = [ ('GCCcore', local_gccver), ('binutils', '2.34', '', ('GCCcore', local_gccver)), ('iccifort', local_compver), - ('impi', '2019.9.304', '', ('iccifort', local_compver)), + ('impi', '2019.7.217', '', ('iccifort', local_compver)), ('imkl', local_compver, '', ('iimpi', version)), ] diff --git a/i/intel/intel-2021a.eb b/i/intel/intel-2021a.eb new file mode 100644 index 00000000..840f0d87 --- /dev/null +++ b/i/intel/intel-2021a.eb @@ -0,0 +1,21 @@ +easyblock = 'Toolchain' + +name = 'intel' +version = '2021a' + +homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain' +description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_comp_ver = '2021.2.0' +local_gccver = '10.3.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.36.1', '', ('GCCcore', local_gccver)), + ('intel-compilers', local_comp_ver), + ('impi', local_comp_ver, '', ('intel-compilers', local_comp_ver)), + ('imkl', local_comp_ver, '', ('iimpi', version)), +] + +moduleclass = 'toolchain' diff --git a/i/intel/intel-2021b.eb b/i/intel/intel-2021b.eb new file mode 100644 index 00000000..8d5b83ca --- /dev/null +++ b/i/intel/intel-2021b.eb @@ -0,0 +1,22 @@ +easyblock = 'Toolchain' + +name = 'intel' +version = '2021b' + +homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain' +description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_comp_ver = '2021.4.0' +local_gccver = '11.2.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.37', '', ('GCCcore', local_gccver)), + ('intel-compilers', local_comp_ver), + ('impi', local_comp_ver, '', ('intel-compilers', local_comp_ver)), + ('imkl', local_comp_ver, '', SYSTEM), + ('imkl-FFTW', local_comp_ver, '', ('iimpi', version)), +] + +moduleclass = 'toolchain' diff --git a/i/intel/intel-2022a.eb b/i/intel/intel-2022a.eb new file mode 100644 index 00000000..6e64387b --- /dev/null +++ b/i/intel/intel-2022a.eb @@ -0,0 +1,25 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'Toolchain' + +name = 'intel' +version = '2022a' + +homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain' +description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_comp_ver = '2022.1.0' +local_gccver = '11.3.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.38', '', ('GCCcore', local_gccver)), + ('intel-compilers', local_comp_ver), + ('impi', '2021.4.0', '', ('intel-compilers', local_comp_ver)), + ('imkl', local_comp_ver, '', SYSTEM), + ('imkl-FFTW', local_comp_ver, '', ('iimpi', version)), +] + +moduleclass = 'toolchain' diff --git a/i/intel/intel-2022b.eb b/i/intel/intel-2022b.eb new file mode 100644 index 00000000..eb136eb9 --- /dev/null +++ b/i/intel/intel-2022b.eb @@ -0,0 +1,25 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'Toolchain' + +name = 'intel' +version = '2022b' + +homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain' +description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_comp_ver = '2022.2.1' +local_gccver = '12.2.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.39', '', ('GCCcore', local_gccver)), + ('intel-compilers', local_comp_ver), + ('impi', '2021.4.0', '', ('intel-compilers', local_comp_ver)), + ('imkl', local_comp_ver, '', SYSTEM), + ('imkl-FFTW', local_comp_ver, '', ('iimpi', version)), +] + +moduleclass = 'toolchain' diff --git a/i/intel/intel-2023a.eb b/i/intel/intel-2023a.eb new file mode 100644 index 00000000..e78a21fa --- /dev/null +++ b/i/intel/intel-2023a.eb @@ -0,0 +1,22 @@ +easyblock = 'Toolchain' + +name = 'intel' +version = '2023a' + +homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain' +description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)." + +toolchain = SYSTEM + +local_comp_ver = '2023.1.0' +local_gccver = '12.3.0' +dependencies = [ + ('GCCcore', local_gccver), + ('binutils', '2.40', '', ('GCCcore', local_gccver)), + ('intel-compilers', local_comp_ver), + ('impi', '2021.4.0', '', ('intel-compilers', local_comp_ver)), + ('imkl', local_comp_ver, '', SYSTEM), + ('imkl-FFTW', local_comp_ver, '', ('iimpi', version)), +] + +moduleclass = 'toolchain' diff --git a/l/LAre3d/LAre3d-20230726-intel-2022b-v2.eb b/l/LAre3d/LAre3d-20230726-intel-2022b-v2.eb new file mode 100644 index 00000000..03c5e52c --- /dev/null +++ b/l/LAre3d/LAre3d-20230726-intel-2022b-v2.eb @@ -0,0 +1,29 @@ +# IT4Innovations +# LK + +easyblock = 'MakeCp' + +name = 'LAre3d' +version = '20230726' + +homepage = 'https://github.com/Warwick-Plasma/Lare3d' +description = "..." + +toolchain = {'name': 'intel', 'version': '2022b'} + +#source_urls = ['git clone && tar cvzf'] +sources = ['LAre3d-%(version)s.tar.gz'] +checksums = ['1865314b0ee853d658f6872078bbfdcd4c019925a1499689ed5463f42f7f3f18'] + +buildopts = 'COMPILER=intel' + +files_to_copy = [ + (['bin/lare3d'], 'bin'), +] + +sanity_check_paths = { + 'files': ['bin/lare3d'], + 'dirs': [], +} + +moduleclass = 'tools' diff --git a/l/libxml2/libxml2-2.10.3-GCCcore-12.2.0.eb b/l/libxml2/libxml2-2.10.3-GCCcore-12.2.0.eb new file mode 100644 index 00000000..899bcfe4 --- /dev/null +++ b/l/libxml2/libxml2-2.10.3-GCCcore-12.2.0.eb @@ -0,0 +1,27 @@ +name = 'libxml2' +version = '2.10.3' + +homepage = 'http://xmlsoft.org/' + +description = """ + Libxml2 is the XML C parser and toolchain developed for the Gnome project + (but usable outside of the Gnome platform). +""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://download.gnome.org/sources/libxml2/%(version_major_minor)s/'] +sources = [SOURCE_TAR_XZ] +checksums = ['5d2cc3d78bec3dbe212a9d7fa629ada25a7da928af432c93060ff5c17ee28a9c'] + +builddependencies = [ + ('binutils', '2.39'), +] + +dependencies = [ + ('XZ', '5.2.7'), + ('zlib', '1.2.12'), +] + +moduleclass = 'lib' diff --git a/l/libxml2/libxml2-2.10.3-GCCcore-12.3.0.eb b/l/libxml2/libxml2-2.10.3-GCCcore-12.3.0.eb new file mode 100644 index 00000000..fd16b0a4 --- /dev/null +++ b/l/libxml2/libxml2-2.10.3-GCCcore-12.3.0.eb @@ -0,0 +1,30 @@ +# IT4Innovations +# LK 2023 + +name = 'libxml2' +version = '2.10.3' + +homepage = 'http://xmlsoft.org/' + +description = """ + Libxml2 is the XML C parser and toolchain developed for the Gnome project + (but usable outside of the Gnome platform). +""" + +toolchain = {'name': 'GCCcore', 'version': '12.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://download.gnome.org/sources/libxml2/%(version_major_minor)s/'] +sources = [SOURCE_TAR_XZ] +checksums = ['5d2cc3d78bec3dbe212a9d7fa629ada25a7da928af432c93060ff5c17ee28a9c'] + +builddependencies = [ + ('binutils', '2.40'), +] + +dependencies = [ + ('XZ', '5.4.2'), + ('zlib', '1.2.12'), +] + +moduleclass = 'lib' diff --git a/n/networkx/networkx-2.5-fosscuda-2020b.eb b/n/networkx/networkx-2.5-fosscuda-2020b.eb new file mode 100644 index 00000000..0568baab --- /dev/null +++ b/n/networkx/networkx-2.5-fosscuda-2020b.eb @@ -0,0 +1,27 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'PythonPackage' + +name = 'networkx' +version = '2.5' + +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': 'fosscuda', 'version': '2020b'} + +sources = [SOURCE_TAR_GZ] +checksums = ['7978955423fbc9639c10498878be59caf99b44dc304c2286162fd24b458c1602'] + +dependencies = [ + ('Python', '3.8.6'), +# ('SciPy-bundle', '2020.11'), # 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-11.3.0.eb b/o/OpenMPI/OpenMPI-4.1.4-GCC-11.3.0.eb index 1271930e..695f9b18 100644 --- a/o/OpenMPI/OpenMPI-4.1.4-GCC-11.3.0.eb +++ b/o/OpenMPI/OpenMPI-4.1.4-GCC-11.3.0.eb @@ -41,7 +41,6 @@ configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support configopts += '--with-slurm ' # Enable slurm configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings configopts += '--with-ucx=$EBROOTUCX ' -configopts += '--with-pmix=/opt/it4i-libs/PMIx/4.2.6 ' osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')] diff --git a/o/OpenMPI/OpenMPI-4.1.5-GCC-12.3.0.eb b/o/OpenMPI/OpenMPI-4.1.5-GCC-12.2.0.eb similarity index 79% rename from o/OpenMPI/OpenMPI-4.1.5-GCC-12.3.0.eb rename to o/OpenMPI/OpenMPI-4.1.5-GCC-12.2.0.eb index 6d690c17..4c3e3dd0 100644 --- a/o/OpenMPI/OpenMPI-4.1.5-GCC-12.3.0.eb +++ b/o/OpenMPI/OpenMPI-4.1.5-GCC-12.2.0.eb @@ -7,7 +7,7 @@ version = '4.1.5' homepage = 'https://www.open-mpi.org/' description = """The Open MPI Project is an open source MPI-3 implementation.""" -toolchain = {'name': 'GCC', 'version': '12.3.0'} +toolchain = {'name': 'GCC', 'version': '12.2.0'} source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] sources = [SOURCELOWER_TAR_BZ2] @@ -24,19 +24,19 @@ checksums = [ ] builddependencies = [ - ('pkgconf', '1.9.5'), - ('Perl', '5.36.1'), + ('pkgconf', '1.9.3'), + ('Perl', '5.36.0'), ('Autotools', '20220317'), ] dependencies = [ - ('zlib', '1.2.13'), - ('hwloc', '2.9.1'), + ('zlib', '1.2.12'), + ('hwloc', '2.8.0'), ('libevent', '2.1.12'), ('UCX', '1.14.1'), - ('libfabric', '1.18.0'), - ('PMIx', '4.2.4'), - ('UCC', '1.2.0'), + ('libfabric', '1.16.1'), + ('PMIx', '4.2.6'), + ('UCC', '1.1.0'), ] # Update configure to include changes from the "internal-cuda" patch @@ -55,12 +55,12 @@ preconfigopts = ' && '.join([ # CUDA related patches and custom configure option can be removed if CUDA support isn't wanted. configopts = '--with-cuda=internal ' - -# disable MPI1 compatibility for now, see what breaks... -# configopts += '--enable-mpi1-compatibility ' - -# to enable SLURM integration (site-specific) -# configopts += '--with-slurm --with-pmi=/usr/include/slurm --with-pmi-libdir=/usr' +configopts += '--enable-shared --enable-mpi-thread-multiple --with-verbs ' +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +configopts += '--with-slurm ' # Enable slurm +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings +configopts += '--with-ucx=$EBROOTUCX ' import os if os.environ.get("CLUSTERNAME") in ["BARBORA"]: diff --git a/o/OpenMPI/OpenMPI-4.1.5-NVHPC-23.5-CUDA-12.2.0.eb b/o/OpenMPI/OpenMPI-4.1.5-NVHPC-23.5-CUDA-12.2.0.eb index 286a406f..6ea0c662 100644 --- a/o/OpenMPI/OpenMPI-4.1.5-NVHPC-23.5-CUDA-12.2.0.eb +++ b/o/OpenMPI/OpenMPI-4.1.5-NVHPC-23.5-CUDA-12.2.0.eb @@ -74,7 +74,6 @@ configopts += ' --with-slurm' # Enable slurm configopts += ' --enable-mpi-cxx' # Enable building the C++ MPI bindings configopts += ' --with-ucx=$EBROOTUCX' configopts += ' --with-knem=/opt/knem-1.1.4.90mlnx1' -configopts += ' --with-pmix=/opt/it4i-libs/PMIx/4.2.6' osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')] diff --git a/p/PMIx/PMIx-4.2.6-GCC-12.2.0.eb b/p/PMIx/PMIx-4.2.6-GCC-12.2.0.eb new file mode 100644 index 00000000..60194281 --- /dev/null +++ b/p/PMIx/PMIx-4.2.6-GCC-12.2.0.eb @@ -0,0 +1,48 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'PMIx' +version = '4.2.6' + +homepage = 'https://pmix.org/' +description = """Process Management for Exascale Environments +PMI Exascale (PMIx) represents an attempt to +provide an extended version of the PMI standard specifically designed +to support clusters up to and including exascale sizes. The overall +objective of the project is not to branch the existing pseudo-standard +definitions - in fact, PMIx fully supports both of the existing PMI-1 +and PMI-2 APIs - but rather to (a) augment and extend those APIs to +eliminate some current restrictions that impact scalability, and (b) +provide a reference implementation of the PMI-server that demonstrates +the desired level of scalability. +""" + +toolchain = {'name': 'GCC', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/openpmix/openpmix/releases/download/v%(version)s'] +sources = ['%(namelower)s-%(version)s.tar.bz2'] +checksums = ['10b0d5a7fca70272e9427c677557578ac452cea02aeb00e30dec2116d20c3cd0'] + +builddependencies = [('binutils', '2.39')] + +dependencies = [ + ('zlib', '1.2.12'), + ('libevent', '2.1.12'), + ('hwloc', '2.8.0'), +] + +configopts = ' --with-libevent=$EBROOTLIBEVENT --with-zlib=$EBROOTZLIB' +configopts += ' --with-hwloc=$EBROOTHWLOC' +configopts += ' --enable-pmix-binaries' + +buildopts = 'V=1' + +sanity_check_paths = { + 'files': ['bin/pevent', 'bin/plookup', 'bin/pmix_info', 'bin/pps'], + 'dirs': ['etc', 'include', 'lib', 'share'] +} + +moduleclass = 'lib' diff --git a/p/PyTorch/PyTorch-1.10.0-fosscuda-2020b.eb b/p/PyTorch/PyTorch-1.10.0-fosscuda-2020b.eb new file mode 100644 index 00000000..5ba0722b --- /dev/null +++ b/p/PyTorch/PyTorch-1.10.0-fosscuda-2020b.eb @@ -0,0 +1,150 @@ +# IT4Innovations +# LK 2023 + +name = 'PyTorch' +version = '1.10.0' + +homepage = 'https://pytorch.org/' +description = """Tensors and Dynamic neural networks in Python with strong GPU acceleration. +PyTorch is a deep learning framework that puts Python first.""" + +toolchain = {'name': 'fosscuda', 'version': '2020b'} + +source_urls = [GITHUB_RELEASE] +sources = ['%(namelower)s-v%(version)s.tar.gz'] + +patches = [ + 'PyTorch-1.7.0_avoid-nan-in-test-torch.patch', + 'PyTorch-1.7.0_disable-dev-shm-test.patch', + 'PyTorch-1.7.1_correctly-pass-jit_opt_level.patch', + 'PyTorch-1.8.1_dont-use-gpu-ccc-in-test.patch', + 'PyTorch-1.8.1_increase-distributed-test-timeout.patch', + 'PyTorch-1.9.0_limit-world-size-for-zero-redundancy-opt-test.patch', + 'PyTorch-1.10.0_add-dummy-bfloat16-for-ppc.patch', + 'PyTorch-1.10.0_fix-alias-violation-in-bitwise-ops.patch', + 'PyTorch-1.10.0_fix-faulty-asserts.patch', + 'PyTorch-1.10.0_fix-fp16-quantization-without-fbgemm.patch', + 'PyTorch-1.10.0_fix-kineto-crash.patch', + 'PyTorch-1.10.0_fix-missing-VSX-dispatch.patch', + 'PyTorch-1.10.0_fix-test-cond-cpu.patch', + 'PyTorch-1.10.0_fix-test-dataloader-fixed-affinity.patch', + 'PyTorch-1.10.0_fix-test-model_dump.patch', + 'PyTorch-1.10.0_fix-vnni-detection.patch', + 'PyTorch-1.10.0_fix-vsx-vector-functions.patch', + 'PyTorch-1.10.0_fix-XNNPACK-tests.patch', + 'PyTorch-1.10.0_increase_zero_optimizer_test_tolerance.patch', + 'PyTorch-1.10.0_remove-vec-dump-functions.patch', + 'PyTorch-1.10.0_skip_cmake_rpath.patch', + 'PyTorch-1.10.0_skip_failing_ops_tests.patch', + 'PyTorch-1.10.0_skip_nan_tests_openblas.patch', + 'PyTorch-1.10.0_skip-nnapi-test-without-qnnpack.patch', +] +checksums = [ + '1970225700d1f9791eb553855ad3c22e7c9fd69cff2765d532506b33e449831e', # pytorch-v1.10.0.tar.gz + 'b899aa94d9e60f11ee75a706563312ccefa9cf432756c470caa8e623991c8f18', # PyTorch-1.7.0_avoid-nan-in-test-torch.patch + '622cb1eaeadc06e13128a862d9946bcc1f1edd3d02b259c56a9aecc4d5406b8a', # PyTorch-1.7.0_disable-dev-shm-test.patch + # PyTorch-1.7.1_correctly-pass-jit_opt_level.patch + 'd4d967d47f8a6172fcbf57f0a61835482968850967c4fdb01108b720696a988d', + '89ac7a8e9e7df2e64cf8404fe3a279f5e9b759fee41c9de3aaff9c22f385c2c6', # PyTorch-1.8.1_dont-use-gpu-ccc-in-test.patch + # PyTorch-1.8.1_increase-distributed-test-timeout.patch + '7a6e512274f0b8673f4f207a5bc53387d88be7e79833f42d20365668b2118071', + # PyTorch-1.9.0_limit-world-size-for-zero-redundancy-opt-test.patch + 'ff573660913ce055e24cfd194ce747ba5685091c631cfd443eae2a99d56b57ea', + # PyTorch-1.10.0_add-dummy-bfloat16-for-ppc.patch + '0c8bf4b284c5c2cb4d175645d44bed674cca5218de741a8ea698cef2884a86da', + # PyTorch-1.10.0_fix-alias-violation-in-bitwise-ops.patch + '426c9ead1a74b656748d4c8bf8afd4303d8b9f2394ad22b21a845d07c8ca1d12', + # PyTorch-1.10.0_fix-faulty-asserts.patch + '44d2bb998ec3b3b65659f3327894745888a58f957a191cb524b4003018db51a2', + # PyTorch-1.10.0_fix-fp16-quantization-without-fbgemm.patch + 'dfc09c2e787e757191a0ebf68ace46e2a90d71263ba84e2ee764b596d2ee6769', + # PyTorch-1.10.0_fix-kineto-crash.patch + 'dc467333b28162149af8f675929d8c6bf219f23230bfc0d39af02ba4f6f882eb', + # PyTorch-1.10.0_fix-missing-VSX-dispatch.patch + '29368e69e98cb16659a2043b7a0df0411c99bc57a70405f8b5300f68c25f3ee9', + # PyTorch-1.10.0_fix-test-cond-cpu.patch + '51f83f5d5ef69656ef35b73f17e0671e70113798421be11ea4c7b56ffcc4da03', + # PyTorch-1.10.0_fix-test-dataloader-fixed-affinity.patch + '313dca681f45ce3bc7c4557fdcdcbe0b77216d2c708fa30a2ec0e22c44876707', + # PyTorch-1.10.0_fix-test-model_dump.patch + '339148ae1a028cda6e750ac93fa38a599f66c7abe26586c9219f1a206ea14557', + # PyTorch-1.10.0_fix-vnni-detection.patch + '1f3664c0febfa2a3fc4c0cd3bae185f289716ac0b6c3d7e8fa1cee19ba62b7cc', + # PyTorch-1.10.0_fix-vsx-vector-functions.patch + '7bef5f96cb83b2d655d2f76dd7468a171d446f0b3e06da2232ec7f886484d312', + # PyTorch-1.10.0_fix-XNNPACK-tests.patch + 'd3e749a2a42efce463e3b8a1aebb21f0edf2256682c4417297d9a44a6210e5f8', + # PyTorch-1.10.0_increase_zero_optimizer_test_tolerance.patch + 'e65afb01786f7f030ccb5faada1eb474bb0c418bcadcf1baaa71a4fa2f3f4240', + # PyTorch-1.10.0_remove-vec-dump-functions.patch + '5e796c83f74e77aa193fef2720a7a41e3e0eb39df726a6f0a2a1c55d37d8fcc8', + # PyTorch-1.10.0_skip_cmake_rpath.patch + 'ac05943bb205623f91ef140aa00869efc5fe844184bd666bebf5405808610448', + # PyTorch-1.10.0_skip_failing_ops_tests.patch + '399af94ffcef4a6db5226552c46f11e9b0f0f371b2d7924b9e5764d2281581ab', + # PyTorch-1.10.0_skip_nan_tests_openblas.patch + '7d3f83e3056d9e47a460790313238f28708beb596cafaa7ae55e374d368bbedf', + # PyTorch-1.10.0_skip-nnapi-test-without-qnnpack.patch + '34ba476a7bcddec323bf9eca083cb4623d0f569d081aa3add3769c24f22849d2', +] + +osdependencies = [OS_PKG_IBVERBS_DEV] + +builddependencies = [ + ('CMake', '3.20.1'), # Needs 3.20 or newer. + ('hypothesis', '5.41.5'), +] + +dependencies = [ + ('Ninja', '1.10.1'), # Required for JIT compilation of C++ extensions + ('Python', '3.8.6'), + ('protobuf', '3.14.0'), + ('protobuf-python', '3.14.0'), + ('pybind11', '2.6.0'), + # ('SciPy-bundle', '2020.11'), + ('typing-extensions', '3.7.4.3'), + ('PyYAML', '5.3.1'), + ('MPFR', '4.1.0'), + ('GMP', '6.2.0'), + ('numactl', '2.0.13'), + ('FFmpeg', '4.3.1'), + ('Pillow', '8.0.1'), + ('expecttest', '0.1.3'), + ('cuDNN', '8.0.4.30', '-CUDA-%(cudaver)s', SYSTEM), + ('magma', '2.5.4'), + ('NCCL', '2.8.3', '-CUDA-%(cudaver)s'), +] + +# default CUDA compute capabilities to use (override via --cuda-compute-capabilities) +cuda_compute_capabilities = ['3.5', '3.7', '5.2', '6.0', '6.1', '7.0', '7.2', '7.5', '8.0', '8.6'] + +custom_opts = ["USE_CUPTI_SO=1"] + +excluded_tests = { + '': [ + # Bad tests: https://github.com/pytorch/pytorch/issues/60260 + 'distributed/elastic/utils/distributed_test', + 'distributed/elastic/multiprocessing/api_test', + # These tests fail on A10s at the very least, they time out forever no matter how long the timeout is. + # Possibly related to NCCL 2.8.3: https://docs.nvidia.com/deeplearning/nccl/release-notes/rel_2-8-3.html + # 'distributed/test_distributed_fork', + 'distributed/test_distributed_spawn', + # Fails on A10s: https://github.com/pytorch/pytorch/issues/63079 + 'test_optim', + # Test from this suite timeout often. The process group backend is deprecated anyway + # 'distributed/rpc/test_process_group_agent', + ] +} + +runtest = 'cd test && PYTHONUNBUFFERED=1 %(python)s run_test.py --continue-through-error --verbose %(excluded_tests)s' + +# The readelf sanity check can be taken out once the TestRPATH test from https://github.com/pytorch/pytorch/pull/68912 +# is accepted, since it is then checked as part of the PyTorch test suite +local_libcaffe2 = "$EBROOTPYTORCH/lib/python%%(pyshortver)s/site-packages/torch/lib/libcaffe2_nvrtc.%s" % SHLIB_EXT +sanity_check_commands = [ + "python -c 'import caffe2.python'", + "readelf -d %s | egrep 'RPATH|RUNPATH' | grep -v stubs" % local_libcaffe2, +] +tests = ['PyTorch-check-cpp-extension.py'] + +moduleclass = 'devel' diff --git a/p/PyTorch/PyTorch-1.13.1-foss-2022b.eb b/p/PyTorch/PyTorch-1.13.1-foss-2022b.eb new file mode 100644 index 00000000..5b1fc94a --- /dev/null +++ b/p/PyTorch/PyTorch-1.13.1-foss-2022b.eb @@ -0,0 +1,157 @@ +# IT4Innovations +# LK 2023 + +name = 'PyTorch' +version = '1.13.1' + +homepage = 'https://pytorch.org/' +description = """Tensors and Dynamic neural networks in Python with strong GPU acceleration. +PyTorch is a deep learning framework that puts Python first.""" + +toolchain = {'name': 'foss', 'version': '2022b'} + +source_urls = [GITHUB_RELEASE] +sources = ['%(namelower)s-v%(version)s.tar.gz'] +patches = [ + 'PyTorch-1.7.0_disable-dev-shm-test.patch', + 'PyTorch-1.10.0_fix-kineto-crash.patch', + 'PyTorch-1.11.0_fix-fp16-quantization-without-fbgemm.patch', + 'PyTorch-1.11.1_skip-test_init_from_local_shards.patch', + 'PyTorch-1.12.0_fix-EmbeddingBag-without-fbgemm.patch', + 'PyTorch-1.12.1_add-hypothesis-suppression.patch', + 'PyTorch-1.12.1_fix-skip-decorators.patch', + 'PyTorch-1.12.1_fix-test_cpp_extensions_jit.patch', + 'PyTorch-1.12.1_fix-test_wishart_log_prob.patch', + 'PyTorch-1.12.1_fix-TestTorch.test_to.patch', + 'PyTorch-1.12.1_fix-use-after-free-in-tensorpipe-agent.patch', + 'PyTorch-1.12.1_fix-vsx-loadu.patch', + 'PyTorch-1.12.1_fix-vsx-vector-funcs.patch', + 'PyTorch-1.12.1_skip-test_round_robin.patch', + 'PyTorch-1.13.1_disable-test-sharding.patch', + 'PyTorch-1.13.1_fix-flaky-jit-test.patch', + 'PyTorch-1.13.1_fix-fsdp-fp16-test.patch', + 'PyTorch-1.13.1_fix-gcc-12-missing-includes.patch', + 'PyTorch-1.13.1_fix-gcc-12-warning-in-fbgemm.patch', + 'PyTorch-1.13.1_fix-numpy-deprecations.patch', + 'PyTorch-1.13.1_fix-protobuf-dependency.patch', + 'PyTorch-1.13.1_fix-pytest-args.patch', + 'PyTorch-1.13.1_fix-python-3.11-compat.patch', + 'PyTorch-1.13.1_fix-test-ops-conf.patch', + 'PyTorch-1.13.1_fix-warning-in-test-cpp-api.patch', + 'PyTorch-1.13.1_increase-tolerance-test_ops.patch', + 'PyTorch-1.13.1_install-vsx-vec-headers.patch', + 'PyTorch-1.13.1_no-cuda-stubs-rpath.patch', + 'PyTorch-1.13.1_remove-flaky-test-in-testnn.patch', + 'PyTorch-1.13.1_skip-failing-grad-test.patch', + 'PyTorch-1.13.1_skip-failing-singular-grad-test.patch', + 'PyTorch-1.13.1_skip-tests-without-fbgemm.patch', +] +checksums = [ + {'pytorch-v1.13.1.tar.gz': 'dbc229ee9750b02b514937d017744443a269ea0241ed3f32b9af0703589d25d4'}, + {'PyTorch-1.7.0_disable-dev-shm-test.patch': '622cb1eaeadc06e13128a862d9946bcc1f1edd3d02b259c56a9aecc4d5406b8a'}, + {'PyTorch-1.10.0_fix-kineto-crash.patch': 'dc467333b28162149af8f675929d8c6bf219f23230bfc0d39af02ba4f6f882eb'}, + {'PyTorch-1.11.0_fix-fp16-quantization-without-fbgemm.patch': + 'cc526130b6446bbbf5f0f7372d3aeee3e7d4c4d6e471524dff028b430b152934'}, + {'PyTorch-1.11.1_skip-test_init_from_local_shards.patch': + '4aeb1b0bc863d4801b0095cbce69f8794066748f0df27c6aaaf729c5ecba04b7'}, + {'PyTorch-1.12.0_fix-EmbeddingBag-without-fbgemm.patch': + '090598592283e3fc46ee08a68b6a6afe07be41b26514afba51834408bf1c98ed'}, + {'PyTorch-1.12.1_add-hypothesis-suppression.patch': + 'e71ffb94ebe69f580fa70e0de84017058325fdff944866d6bd03463626edc32c'}, + {'PyTorch-1.12.1_fix-skip-decorators.patch': 'e3ca6e42b2fa592ea095939fb59ab875668a058479407db3f3684cc5c6f4146c'}, + {'PyTorch-1.12.1_fix-test_cpp_extensions_jit.patch': + '1efc9850c431d702e9117d4766277d3f88c5c8b3870997c9974971bce7f2ab83'}, + {'PyTorch-1.12.1_fix-test_wishart_log_prob.patch': + 'cf475ae6e6234b96c8d1bf917597c5176c94b3ccd940b72f2e1cd0c979580f45'}, + {'PyTorch-1.12.1_fix-TestTorch.test_to.patch': '75f27987c3f25c501e719bd2b1c70a029ae0ee28514a97fe447516aee02b1535'}, + {'PyTorch-1.12.1_fix-use-after-free-in-tensorpipe-agent.patch': + '0bd7e88b92c4c6f0fecf01746009858ba19f2df68b10b88c41485328a531875d'}, + {'PyTorch-1.12.1_fix-vsx-loadu.patch': '8bfe3c94ada1dd1f7974a1261a8b576fb7ae944050fa1c7830fca033831123b2'}, + {'PyTorch-1.12.1_fix-vsx-vector-funcs.patch': 'caccbf60f62eac313896c1eaec78b08f5d0fdfcb907079087490bb13d1561aa2'}, + {'PyTorch-1.12.1_skip-test_round_robin.patch': '63d4849b78605aa088fdff695637d9473ea60dee603a3ff7f788690d70c55349'}, + {'PyTorch-1.13.1_disable-test-sharding.patch': 'df2074adeba47998ce2993d99ca64eb6f1c79ab7057f553b436efdec264d3572'}, + {'PyTorch-1.13.1_fix-flaky-jit-test.patch': '71efdeb29b5e5b4982c9f5cb2182733654a34d52f85bb5487bc4d7d99b86101b'}, + {'PyTorch-1.13.1_fix-fsdp-fp16-test.patch': '8ae68e60d6e1f92f50322b7f0381c7e65251fba32d7606e3a238a36a2f55b5cf'}, + {'PyTorch-1.13.1_fix-gcc-12-missing-includes.patch': + '18df8c61ecaa9fb659346c1e172828bca6b069f0145bb8f6a36b0a23b7bef0a6'}, + {'PyTorch-1.13.1_fix-gcc-12-warning-in-fbgemm.patch': + '5c7be91a6096083a0b1315efe0001537499c600f1f569953c6a2c7f4cc1d0910'}, + {'PyTorch-1.13.1_fix-numpy-deprecations.patch': + 'f461b570efe0434ddd806bf2fa7020eb213e3ed89d0eb4403e076f4276ba2a46'}, + {'PyTorch-1.13.1_fix-protobuf-dependency.patch': + '8bd755a0cab7233a243bc65ca57c9630dfccdc9bf8c9792f0de4e07a644fcb00'}, + {'PyTorch-1.13.1_fix-pytest-args.patch': 'd3e3c841cf8d73683750f29326f2be56ee0bb5df7ff522baf7d7c3f301a91ec2'}, + {'PyTorch-1.13.1_fix-python-3.11-compat.patch': + 'fa4eb0e27e00a90bb217b77c0023089c4659c03f37d781ab4a681bdcb4f0432f'}, + {'PyTorch-1.13.1_fix-test-ops-conf.patch': 'df652eec7753864ebebbfeca546929a53e3fb8f24259d5c9b964266a8551198c'}, + {'PyTorch-1.13.1_fix-warning-in-test-cpp-api.patch': + 'bdde0f2105215c95a54de64ec4b1a4520528510663174fef6d5b900eb1db3937'}, + {'PyTorch-1.13.1_increase-tolerance-test_ops.patch': + 'c909fdfc2b12df457e1eb5514265ffec3eab653994949416f3f048668421e223'}, + {'PyTorch-1.13.1_install-vsx-vec-headers.patch': + '7b678f54bb947afd4767f5877ac424b4b94ce5db609ea20f5a869ccf4027035f'}, + {'PyTorch-1.13.1_no-cuda-stubs-rpath.patch': '4c636059850fc9d1ecb27ce275f8aad5d5b6fdc19e35aff0c25b86cb3201352a'}, + {'PyTorch-1.13.1_remove-flaky-test-in-testnn.patch': + 'be83ff61fe2dedab6d49c232936d5622df81ab49154264490021c6c828e53315'}, + {'PyTorch-1.13.1_skip-failing-grad-test.patch': '6681200f9509893cb9231b5c93ac9bc5e6d9d9ae4febefca52e7cbc843ba8f51'}, + {'PyTorch-1.13.1_skip-failing-singular-grad-test.patch': + '72688a57b2bb617665ad1a1d5e362c5111ae912c10936bb38a089c0204729f48'}, + {'PyTorch-1.13.1_skip-tests-without-fbgemm.patch': + '481e595f673baf8ae58b41697a6792b83048b0264aa79b422f48cd8c22948bb7'}, +] + +osdependencies = [OS_PKG_IBVERBS_DEV] + +builddependencies = [ + ('CMake', '3.24.3'), + ('hypothesis', '6.68.2'), + # For tests + ('pytest-rerunfailures', '12.0'), + ('pytest-shard', '0.1.2'), +] + +dependencies = [ + ('Ninja', '1.11.1'), # Required for JIT compilation of C++ extensions + ('Python', '3.10.8'), + ('protobuf', '23.0'), + ('protobuf-python', '4.23.0'), + ('pybind11', '2.10.3'), +# ('SciPy-bundle', '2023.02'), + ('PyYAML', '6.0'), + ('MPFR', '4.2.0'), + ('GMP', '6.2.1'), + ('numactl', '2.0.16'), + ('FFmpeg', '5.1.2'), + ('Pillow', '9.4.0'), + ('expecttest', '0.1.3'), +] + +custom_opts = ['CMAKE_CXX_STANDARD=17'] + +excluded_tests = { + '': [ + # This test seems to take too long on NVIDIA Ampere at least. + 'distributed/test_distributed_spawn', + # Broken on CUDA 11.6/11.7: https://github.com/pytorch/pytorch/issues/75375 + 'distributions/test_constraints', + # no xdoctest + 'doctests', + # failing on broadwell + # See https://github.com/easybuilders/easybuild-easyconfigs/issues/17712 + 'test_native_mha', + # intermittent failures on various systems + # See https://github.com/easybuilders/easybuild-easyconfigs/issues/17712 + 'distributed/rpc/test_tensorpipe_agent', + ] +} + +runtest = 'cd test && PYTHONUNBUFFERED=1 %(python)s run_test.py --continue-through-error --verbose %(excluded_tests)s' + +# Especially test_quantization has a few corner cases that are triggered by the random input values, +# those cannot be easily avoided, see https://github.com/pytorch/pytorch/issues/107030 +# So allow a low number of tests to fail as the tests "usually" succeed +max_failed_tests = 2 + +tests = ['PyTorch-check-cpp-extension.py'] + +moduleclass = 'ai' diff --git a/p/phonopy/phonopy-2.16.3-foss-2022a.eb b/p/phonopy/phonopy-2.16.3-foss-2022a.eb new file mode 100644 index 00000000..d06fecee --- /dev/null +++ b/p/phonopy/phonopy-2.16.3-foss-2022a.eb @@ -0,0 +1,35 @@ +easyblock = 'PythonPackage' + +name = 'phonopy' +version = '2.16.3' + +homepage = 'https://atztogo.github.io/phonopy/' +description = """Phonopy is an open source package of phonon calculations based on the supercell approach.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['c536d355156626f26e5d5fd158b03e10c4a13c461d6a02a26b05e3b6311b9d79'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), # for numpy + ('matplotlib', '3.5.2'), + ('PyYAML', '6.0'), + ('h5py', '3.7.0'), + ('spglib-python', '2.0.0'), +] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/phonopy'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["phonopy --help"] + +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/p/phonopy/phonopy-2.20.0-conda.eb b/p/phonopy/phonopy-2.20.0-conda.eb new file mode 100644 index 00000000..b7a68886 --- /dev/null +++ b/p/phonopy/phonopy-2.20.0-conda.eb @@ -0,0 +1,27 @@ +# IT4Innovations +# LK 2023 + +easyblock = "Conda" + +name = 'phonopy' +version = '2.20.0' +versionsuffix = '-conda' + +homepage = 'http://phonopy.sourceforge.net/phono3py/index.html' +description = """This software calculates phonon-phonon interaction related properties""" + +toolchain = SYSTEM + +dependencies = [ + ('Anaconda3', '2022.05'), +] + +requirements = "%(namelower)s numpy scipy h5py pyyaml matplotlib-base spglib" +channels = ['conda-forge'] + +sanity_check_paths = { + 'files': ['bin/phonopy'], + 'dirs': ['bin', 'lib'] +} + +moduleclass = 'phys' diff --git a/p/phonopy/phonopy-2.20.0-foss-2022a.eb b/p/phonopy/phonopy-2.20.0-foss-2022a.eb new file mode 100644 index 00000000..70fbcd6e --- /dev/null +++ b/p/phonopy/phonopy-2.20.0-foss-2022a.eb @@ -0,0 +1,38 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'PythonPackage' + +name = 'phonopy' +version = '2.20.0' + +homepage = 'https://atztogo.github.io/phonopy/' +description = """Phonopy is an open source package of phonon calculations based on the supercell approach.""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +sources = [SOURCE_TAR_GZ] +checksums = ['a5e2f9d1bd6efad051c6dfd4d9296846f4bd2d378c5c48eb179177656849999e'] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), # for numpy + ('matplotlib', '3.5.2'), + ('PyYAML', '6.0'), + ('h5py', '3.7.0'), + ('spglib-python', '2.0.0'), +] + +download_dep_fail = True +use_pip = True + +sanity_check_paths = { + 'files': ['bin/phonopy'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["phonopy --help"] + +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/u/UCX/UCX-1.14.1-GCCcore-11.3.0.eb b/u/UCX/UCX-1.14.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000..af9914c3 --- /dev/null +++ b/u/UCX/UCX-1.14.1-GCCcore-11.3.0.eb @@ -0,0 +1,59 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'UCX' +version = '1.14.1' + +homepage = 'https://www.openucx.org/' +description = """Unified Communication X +An open-source production grade communication framework for data centric +and high-performance applications +""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s'] +sources = ['%(namelower)s-%(version)s.tar.gz'] +patches = [ + 'UCX-1.13.1-dynamic_modules.patch', +] +checksums = [ + {'ucx-1.14.1.tar.gz': 'baa0634cafb269a3112f626eb226bcd2ca8c9fcf0fec3b8e2a3553baad5f77aa'}, + {'UCX-1.13.1-dynamic_modules.patch': '00874687bd90b795fff61aaa183f6c6bea2210aa1003b28f23d9ebf7066f8782'}, +] + +builddependencies = [ + ('binutils', '2.38'), + ('Autotools', '20220317'), + ('pkgconf', '1.8.0'), +] + +osdependencies = [OS_PKG_IBVERBS_DEV] + +dependencies = [ + ('zlib', '1.2.12'), + ('numactl', '2.0.14'), +] + +configure_cmd = "contrib/configure-release" + +configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs ' +configopts += '--without-java --without-go --disable-doxygen-doc ' + +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA", "BARBORA"]: + configopts += '--with-xpmem --with-knem=/opt/knem-1.1.4.90mlnx1' + +buildopts = 'V=1' + +sanity_check_paths = { + 'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'], + 'dirs': ['include', 'lib', 'share'] +} + +sanity_check_commands = ["ucx_info -d"] + +moduleclass = 'lib' diff --git a/u/UCX/UCX-1.14.1-GCCcore-12.3.0-test.eb b/u/UCX/UCX-1.14.1-GCCcore-12.3.0-test.eb new file mode 100644 index 00000000..f3013073 --- /dev/null +++ b/u/UCX/UCX-1.14.1-GCCcore-12.3.0-test.eb @@ -0,0 +1,60 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'UCX' +version = '1.14.1' +versionsuffix = '-test' + +homepage = 'https://www.openucx.org/' +description = """Unified Communication X +An open-source production grade communication framework for data centric +and high-performance applications +""" + +toolchain = {'name': 'GCCcore', 'version': '12.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s'] +sources = ['%(namelower)s-%(version)s.tar.gz'] +patches = [ + 'UCX-1.13.1-dynamic_modules.patch', +] +checksums = [ + {'ucx-1.14.1.tar.gz': 'baa0634cafb269a3112f626eb226bcd2ca8c9fcf0fec3b8e2a3553baad5f77aa'}, + {'UCX-1.13.1-dynamic_modules.patch': '00874687bd90b795fff61aaa183f6c6bea2210aa1003b28f23d9ebf7066f8782'}, +] + +builddependencies = [ + ('binutils', '2.40'), + ('Autotools', '20220317'), + ('pkgconf', '1.9.5'), +] + +osdependencies = [OS_PKG_IBVERBS_DEV] + +dependencies = [ + ('zlib', '1.2.13'), + ('numactl', '2.0.16'), +] + +configure_cmd = "contrib/configure-release" + +configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs ' +configopts += '--without-java --without-go --disable-doxygen-doc ' + +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA", "BARBORA"]: + configopts += '--with-xpmem --with-knem=/opt/knem-1.1.4.90mlnx1' + +buildopts = 'V=1' + +sanity_check_paths = { + 'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'], + 'dirs': ['include', 'lib', 'share'] +} + +sanity_check_commands = ["ucx_info -d"] + +moduleclass = 'lib' diff --git a/v/VisIt/VisIt-2.13.3.eb b/v/VisIt/VisIt-2.13.3.eb new file mode 100644 index 00000000..de9b2728 --- /dev/null +++ b/v/VisIt/VisIt-2.13.3.eb @@ -0,0 +1,29 @@ +# IT4Innovations +# LK 2023 + +name = 'VisIt' +version = '2.13.3' + +homepage = 'https://wci.llnl.gov/simulation/local_computer-codes/visit' +description = """VisIt is an Open Source, interactive, scalable, visualization, animation and analysis tool""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/visit-dav/visit/releases/download/v%(version)s'] +sources = [ + 'visit2_13_3.linux-x86_64-rhel7.tar.gz', + 'visit-install2_13_3' +] +checksums = [ + 'fb52f8405e8bbfd4d0d097255c5f0349be2c95e9da5a4ac9c4487c010005178c', # visit3_3_3.linux-x86_64-rhel7.tar.gz + 'f18370cd7a074997753db0f0a72fced1ca3b4f293a1366227e4333456928dcc0' # visit-install3_3_3 +] + +skipsteps = ['configure', 'build'] + +sanity_check_paths = { + 'files': ['bin/visit'], + 'dirs': ['bin', 'current/bin'], +} + +moduleclass = 'vis' diff --git a/x/XZ/XZ-5.2.7-GCCcore-12.2.0.eb b/x/XZ/XZ-5.2.7-GCCcore-12.2.0.eb new file mode 100644 index 00000000..2942a648 --- /dev/null +++ b/x/XZ/XZ-5.2.7-GCCcore-12.2.0.eb @@ -0,0 +1,37 @@ +## +# Author: Robert Mijakovic +## +easyblock = 'ConfigureMake' + +name = 'XZ' +version = '5.2.7' + +homepage = 'https://tukaani.org/xz/' +description = "xz: XZ utilities" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://tukaani.org/xz/'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['b65f1d0c2708e57716f4dd2216989a73847ac6fdb4168ffceb155767e22b834b'] + +builddependencies = [ + # use gettext built with system toolchain as build dep to avoid cyclic dependency (XZ -> gettext -> libxml2 -> XZ) + ('gettext', '0.21.1', '', SYSTEM), + ('binutils', '2.39'), +] + +# may become useful in non-x86 archs +# configopts = ' --disable-assembler ' + +sanity_check_paths = { + 'files': ['bin/lzmainfo', 'bin/unxz', 'bin/xz'], + 'dirs': [] +} + +sanity_check_commands = [ + "xz --help", + "unxz --help", +] + +moduleclass = 'tools' diff --git a/x/XZ/XZ-5.2.7-GCCcore-12.3.0.eb b/x/XZ/XZ-5.2.7-GCCcore-12.3.0.eb new file mode 100644 index 00000000..5cee2b3c --- /dev/null +++ b/x/XZ/XZ-5.2.7-GCCcore-12.3.0.eb @@ -0,0 +1,37 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'XZ' +version = '5.2.7' + +homepage = 'https://tukaani.org/xz/' +description = "xz: XZ utilities" + +toolchain = {'name': 'GCCcore', 'version': '12.3.0'} + +source_urls = ['https://tukaani.org/xz/'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['b65f1d0c2708e57716f4dd2216989a73847ac6fdb4168ffceb155767e22b834b'] + +builddependencies = [ + # use gettext built with system toolchain as build dep to avoid cyclic dependency (XZ -> gettext -> libxml2 -> XZ) + ('gettext', '0.21.1', '', SYSTEM), + ('binutils', '2.40'), +] + +# may become useful in non-x86 archs +# configopts = ' --disable-assembler ' + +sanity_check_paths = { + 'files': ['bin/lzmainfo', 'bin/unxz', 'bin/xz'], + 'dirs': [] +} + +sanity_check_commands = [ + "xz --help", + "unxz --help", +] + +moduleclass = 'tools' diff --git a/z/zlib/zlib-1.2.12-GCCcore-12.2.0.eb b/z/zlib/zlib-1.2.12-GCCcore-12.2.0.eb new file mode 100644 index 00000000..f7bcf94b --- /dev/null +++ b/z/zlib/zlib-1.2.12-GCCcore-12.2.0.eb @@ -0,0 +1,30 @@ +easyblock = 'ConfigureMake' + +name = 'zlib' +version = '1.2.12' + +homepage = 'https://www.zlib.net/' +description = """zlib is designed to be a free, general-purpose, legally unencumbered -- that is, + not covered by any patents -- lossless data-compression library for use on virtually any + computer hardware and operating system.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://zlib.net/fossils'] +sources = [SOURCELOWER_TAR_GZ] +patches = ['zlib-%(version)s_fix-CC-logic-in-configure.patch'] +checksums = [ + '91844808532e5ce316b3c010929493c0244f3d37593afd6de04f71821d5136d9', # zlib-1.2.12.tar.gz + 'f35eb05334a4f8d7b40b6c5610a6369f654863b5fa1a19c2507888f918025238', # zlib-1.2.12_fix-CC-logic-in-configure.patch +] + +# use same binutils version that was used when building GCC toolchain +builddependencies = [('binutils', '2.39', '', SYSTEM)] + +sanity_check_paths = { + 'files': ['include/zconf.h', 'include/zlib.h', 'lib/libz.a', 'lib/libz.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'lib' diff --git a/z/zlib/zlib-1.2.12-GCCcore-12.3.0.eb b/z/zlib/zlib-1.2.12-GCCcore-12.3.0.eb new file mode 100644 index 00000000..fb7ce069 --- /dev/null +++ b/z/zlib/zlib-1.2.12-GCCcore-12.3.0.eb @@ -0,0 +1,33 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'zlib' +version = '1.2.12' + +homepage = 'https://www.zlib.net/' +description = """zlib is designed to be a free, general-purpose, legally unencumbered -- that is, + not covered by any patents -- lossless data-compression library for use on virtually any + computer hardware and operating system.""" + +toolchain = {'name': 'GCCcore', 'version': '12.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://zlib.net/fossils'] +sources = [SOURCELOWER_TAR_GZ] +patches = ['zlib-%(version)s_fix-CC-logic-in-configure.patch'] +checksums = [ + '91844808532e5ce316b3c010929493c0244f3d37593afd6de04f71821d5136d9', # zlib-1.2.12.tar.gz + 'f35eb05334a4f8d7b40b6c5610a6369f654863b5fa1a19c2507888f918025238', # zlib-1.2.12_fix-CC-logic-in-configure.patch +] + +# use same binutils version that was used when building GCC toolchain +builddependencies = [('binutils', '2.40', '', SYSTEM)] + +sanity_check_paths = { + 'files': ['include/zconf.h', 'include/zlib.h', 'lib/libz.a', 'lib/libz.%s' % SHLIB_EXT], + 'dirs': [], +} + +moduleclass = 'lib'