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new file: g/GROMACS/GROMACS-2023.1-foss-2022a-CUDA-12.0.0.eb new file: u/UCX-CUDA/UCX-CUDA-1.12.1-GCCcore-11.3.0-CUDA-12.0.0.eb
67 lines
2.4 KiB
Plaintext
67 lines
2.4 KiB
Plaintext
# 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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