mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
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Merge branch 'it4i-karolina'
This commit is contained in:
Lukas Krupcik
commit
400d6dd3a4
66
g/GROMACS/GROMACS-2022-foss-2020a-CUDA-12.0.0-constantph.eb
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66
g/GROMACS/GROMACS-2022-foss-2020a-CUDA-12.0.0-constantph.eb
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# IT4Innovations 2023
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# JK, LK
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# pokus o na prase instalaci devel verze, ktera by v budoucnu mela byt mergnuta do GROMACSu
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# GCC <= 9
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name = 'GROMACS'
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version = '2022'
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versionsuffix = '-CUDA-12.0.0-constantph'
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local_commit = '9bb0cc2f'
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homepage = 'https://www.gromacs.org'
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description = """
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GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
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Newtonian equations of motion for systems with hundreds to millions of
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particles.
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This is a CPU only build, containing both MPI and threadMPI builds
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for both single and double precision.
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It also contains the gmxapi extension for the single precision MPI build.
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"""
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toolchain = {'name': 'foss', 'version': '2020a'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['https://gitlab.com/gromacs-constantph/constantph/-/archive/main/']
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sources = [{'download_filename': 'constantph-main.tar.gz', 'filename': 'gromacs-2022-contstantph.tar.gz',
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'extract_cmd': "tar -xzvf %s --strip 1 constantph-main/gromacs-constantph"}]
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patches = [
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'GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch',
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'GROMACS-2019_increase_test_timeout_for_GPU.patch',
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'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch',
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'GROMACS-2022-constantph-fix_missing_header.patch',
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# 'GROMACS-2021.5_fix_threads_gpu_Gmxapitests.patch',
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]
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checksums = [
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{'gromacs-2022-contstantph.tar.gz': '58c5b4353de41996a62bbfc0288eb1487eb7ee189210388009776968f4ade9c8'},
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{'GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch':
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'406f5edd204be812f095a6f07ebc2673c5f6ddf1b1c1428fd336a80b9c629275'},
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{'GROMACS-2019_increase_test_timeout_for_GPU.patch':
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'0d16f53d428155197a0ed0b0974ce03422f199d7c463c4a9156a3b99e3c86234'},
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{'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch':
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'b7ffb292ec362e033db1bedd340353f0644dbaae872127750f3dda1ac7e87d49'},
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{'GROMACS-2022-constantph-fix_missing_header.patch':
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'1c4a9601c58e6a0c5bc4959790dc1a519c8cbca35b5ca0ac5c12e8a31198b3df'},
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]
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builddependencies = [
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('CMake', '3.16.4'),
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('scikit-build', '0.10.0', '-Python-3.8.2'),
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]
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dependencies = [
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('Python', '3.8.2'),
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('SciPy-bundle', '2020.03', '-Python-3.8.2'),
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('networkx', '2.4', '-Python-3.8.2'),
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('CUDA', '12.0.0', '', True),
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]
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modextrapaths = {
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'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
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}
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cuda_compute_capabilities = ['3.5', '3.7', '5.2', '6.0', '6.1', '7.0', '7.2', '7.5', '8.0']
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moduleclass = 'bio'
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78
g/GROMACS/GROMACS-2023.1-foss-2022a-CUDA-12.0.0.eb
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78
g/GROMACS/GROMACS-2023.1-foss-2022a-CUDA-12.0.0.eb
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# IT4Innovations
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# LK 2023
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name = 'GROMACS'
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version = '2023.1'
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versionsuffix = '-CUDA-%(cudaver)s'
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homepage = 'https://www.gromacs.org'
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description = """
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GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
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Newtonian equations of motion for systems with hundreds to millions of
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particles.
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This is a GPU enabled build, containing both MPI and threadMPI binaries.
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It also contains the gmxapi extension for the single precision MPI build.
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"""
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toolchain = {'name': 'foss', 'version': '2022a'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = [
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'https://ftp.gromacs.org/pub/gromacs/',
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'ftp://ftp.gromacs.org/pub/gromacs/',
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]
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sources = [SOURCELOWER_TAR_GZ]
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patches = [
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'GROMACS-%(version)s_fix_env_for_subprocesses.patch',
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'GROMACS-%(version)s_set_omp_num_threads_env_for_ntomp_tests.patch',
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'GROMACS-%(version)s_fix_tests_for_gmx_thread_mpi.patch',
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]
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checksums = [
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{'gromacs-2023.1.tar.gz': 'eef2bb4a6cb6314cf9da47f26df2a0d27af4bf7b3099723d43601073ab0a42f4'},
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{'GROMACS-2023.1_fix_env_for_subprocesses.patch':
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'39ba066c936cddc190bab13c47d6af1575f5d7737d5c0719fe46211a13cd3539'},
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{'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch':
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'7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199'},
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{'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch':
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'6df844bb3bbc51180446a3595c61a4ef195e5f975533a04cef76841aa763aec1'},
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]
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builddependencies = [
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('CMake', '3.24.3'),
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('scikit-build', '0.15.0'),
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]
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dependencies = [
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('CUDA', '12.0.0', '', SYSTEM),
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('UCX-CUDA', '1.12.1', versionsuffix),
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('Python', '3.10.4'),
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('SciPy-bundle', '2022.05'),
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('networkx', '2.8.4'),
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]
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exts_defaultclass = 'PythonPackage'
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exts_default_options = {
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'source_urls': [PYPI_SOURCE],
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'use_pip': True,
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'download_dep_fail': True,
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'sanity_pip_check': True,
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}
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exts_list = [
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('gmxapi', '0.4.0', {
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'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' +
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'-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ',
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'source_tmpl': 'gromacs-2023.1.tar.gz',
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'start_dir': 'python_packaging/gmxapi',
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'checksums': ['eef2bb4a6cb6314cf9da47f26df2a0d27af4bf7b3099723d43601073ab0a42f4'],
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}),
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]
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modextrapaths = {
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'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
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}
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moduleclass = 'bio'
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45
u/UCX-CUDA/UCX-CUDA-1.12.1-GCCcore-11.3.0-CUDA-12.0.0.eb
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45
u/UCX-CUDA/UCX-CUDA-1.12.1-GCCcore-11.3.0-CUDA-12.0.0.eb
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# IT4Innovations
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# LK 2023
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easyblock = 'EB_UCX_Plugins'
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name = 'UCX-CUDA'
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version = '1.12.1'
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versionsuffix = '-CUDA-%(cudaver)s'
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homepage = 'http://www.openucx.org/'
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description = """Unified Communication X
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An open-source production grade communication framework for data centric
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and high-performance applications
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This module adds the UCX CUDA support.
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"""
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toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
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toolchainopts = {'pic': True}
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source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
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sources = [{'filename': 'ucx-%(version)s.tar.gz', 'alt_location': 'UCX'}]
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patches = [
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'%(name)s-1.11.0_link_against_existing_UCX_libs.patch',
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]
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checksums = [
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{'ucx-1.12.1.tar.gz': '40b447c8e7da94a253f2828001b2d76021eb4ad39647107d433d62d61e18ae8e'},
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{'UCX-CUDA-1.11.0_link_against_existing_UCX_libs.patch':
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'457187fa020e526609ba91e7750c9941d57bd57d60d6eed317b40ad8824aca93'},
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]
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builddependencies = [
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('binutils', '2.38'),
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('Autotools', '20220317'),
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('pkgconf', '1.8.0'),
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]
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dependencies = [
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('zlib', '1.2.12'),
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('UCX', version),
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('CUDA', '12.0.0', '', SYSTEM),
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('GDRCopy', '2.3'),
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]
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moduleclass = 'lib'
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