mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
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new file: g/GROMACS/GROMACS-2023.4-ORCA-5.0.1-OpenMPI-4.1.1-double-precision.eb
new file: g/GROMACS/GROMACS-2023.4-foss-2022a-CUDA-12.0.0-double-precision.eb new file: g/GROMACS/GROMACS-2023.4-foss-2022a-CUDA-12.0.0.eb new file: g/GROMACS/GROMACS-2023.4-foss-2022a-double-precision-test.eb
This commit is contained in:
Lukas Krupcik
parent
481486f383
commit
d5b8c560f1
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# IT4Innovations
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# BS 2024
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easyblock = 'CMakeMake'
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name = 'GROMACS'
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version = '2023.4'
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versionsuffix = '-ORCA-5.0.1-double-precision'
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homepage = 'http://www.gromacs.org'
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description = """GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
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toolchain = {'name': 'gompi', 'version': '2020c'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/', 'https://ftp.gromacs.org/pub/gromacs/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['4034a8b5ceca56b193afcc5f598824fd']
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builddependencies = [
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('CMake', '3.18.4'),
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('libxml2', '2.9.10'),
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]
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dependencies = [
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('Boost', '1.74.0'),
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('FFTW', '3.3.8', '', True),
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('ORCA', '5.0.1', '-OpenMPI-4.1.1', True),
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]
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configopts = '-DGMX_DOUBLE=ON -DGMX_MPI=ON'
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moduleclass = 'bio'
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@ -0,0 +1,77 @@
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# IT4Innovations
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# BS 2024
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name = 'GROMACS'
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version = '2023.4'
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versionsuffix = '-CUDA-%(cudaver)s-double-precision'
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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-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
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# 'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
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#]
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checksums = [
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'e5d6c4d9e7ccacfaccb0888619bd21b5ea8911f82b410e68d6db5d40f695f231',
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# '7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199',
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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', '-CUDA-%(cudaver)s'),
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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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double_precision = "ON"
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#configopts = '-DGMX_DOUBLE=on -DGMX_MPI=on'
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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', '0.4.2', {
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'preinstallopts': 'export CMAKE_ARGS="-DGMX_DOUBLE=on ' + '-DGMX_MPI=on ' +
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'-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-2023.4.tar.gz',
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'start_dir': 'python_packaging/gmxapi',
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'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
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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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77
g/GROMACS/GROMACS-2023.4-foss-2022a-CUDA-12.0.0.eb
Normal file
77
g/GROMACS/GROMACS-2023.4-foss-2022a-CUDA-12.0.0.eb
Normal file
@ -0,0 +1,77 @@
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# IT4Innovations
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# BS 2024
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name = 'GROMACS'
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version = '2023.4'
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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-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
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'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
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]
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checksums = [
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{'gromacs-2023.4.tar.gz': '4034a8b5ceca56b193afcc5f598824fd'},
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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', '-CUDA-%(cudaver)s'),
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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', '0.4.2', {
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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-2023.4.tar.gz',
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'start_dir': 'python_packaging/gmxapi',
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'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
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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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configopts = '-DGMX_MPI=on'
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moduleclass = 'bio'
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75
g/GROMACS/GROMACS-2023.4-foss-2022a-double-precision-test.eb
Normal file
75
g/GROMACS/GROMACS-2023.4-foss-2022a-double-precision-test.eb
Normal file
@ -0,0 +1,75 @@
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# IT4Innovations
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# BS 2024
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name = 'GROMACS'
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version = '2023.4'
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versionsuffix = '-double-precision'
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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 = ['gromacs-%(version)s.tar.gz']
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patches = [
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'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
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'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
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]
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checksums = [
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'e5d6c4d9e7ccacfaccb0888619bd21b5ea8911f82b410e68d6db5d40f695f231',
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'7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199',
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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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('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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double_precision = "ON"
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configopts = '-DGMX_DOUBLE=ON -DGMX_MPI=ON'
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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', '0.4.2', {
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'preinstallopts': 'export CMAKE_ARGS="-DGMX_DOUBLE=on ' + '-DGMX_MPI=on ' +
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'-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-2023.4.tar.gz',
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'start_dir': 'python_packaging/gmxapi',
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'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
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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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