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{bio,tools}[foss/2023b] GROMACS v2024.1, networkx v3.2.1
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easybuild/easyconfigs/g/GROMACS/GROMACS-2024.1-foss-2023b.eb
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# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild | ||
# | ||
# Copyright:: Copyright 2012-2016 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, | ||
# Ghent University / The Francis Crick Institute | ||
# Authors:: | ||
# * Wiktor Jurkowski <wiktor.jurkowski@gmail.com> | ||
# * Fotis Georgatos <fotis@cern.ch> | ||
# * George Tsouloupas <g.tsouloupas@cyi.ac.cy> | ||
# * Kenneth Hoste <kenneth.hoste@ugent.be> | ||
# * Adam Huffman <adam.huffman@crick.ac.uk> | ||
# * Ake Sandgren <ake.sandgren@hpc2n.umu.se> | ||
# * J. Sassmannshausen <Crick HPC team> | ||
# * Dugan Witherick <dugan.witherick@warwick.ac.uk> | ||
# * Christoph Siegert <christoph.siegert@uni-leipzig.de> | ||
# License:: MIT/GPL | ||
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name = 'GROMACS' | ||
version = '2024.1' | ||
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homepage = 'https://www.gromacs.org' | ||
description = """ | ||
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the | ||
Newtonian equations of motion for systems with hundreds to millions of | ||
particles. | ||
This is a CPU only build, containing both MPI and threadMPI binaries | ||
for both single and double precision. | ||
It also contains the gmxapi extension for the single precision MPI build. | ||
""" | ||
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toolchain = {'name': 'foss', 'version': '2023b'} | ||
toolchainopts = {'openmp': True, 'usempi': True} | ||
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source_urls = [ | ||
'https://ftp.gromacs.org/pub/gromacs/', | ||
'ftp://ftp.gromacs.org/pub/gromacs/', | ||
] | ||
sources = [SOURCELOWER_TAR_GZ] | ||
patches = [ | ||
'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch', | ||
'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch', | ||
] | ||
checksums = [ | ||
{'gromacs-2024.1.tar.gz': '937d8f12a36fffbf2af7add71adbb5aa5c5537892d46c9a76afbecab1aa0aac7'}, | ||
{'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch': | ||
'7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199'}, | ||
{'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch': | ||
'6df844bb3bbc51180446a3595c61a4ef195e5f975533a04cef76841aa763aec1'}, | ||
] | ||
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builddependencies = [ | ||
('CMake', '3.27.6'), | ||
('scikit-build', '0.17.6'), | ||
] | ||
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dependencies = [ | ||
('Python', '3.11.5'), | ||
('SciPy-bundle', '2023.11'), | ||
('networkx', '3.2.1'), | ||
('mpi4py', '3.1.5'), | ||
] | ||
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exts_defaultclass = 'PythonPackage' | ||
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exts_default_options = { | ||
'source_urls': [PYPI_SOURCE], | ||
'use_pip': True, | ||
'download_dep_fail': True, | ||
'sanity_pip_check': True, | ||
} | ||
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exts_list = [ | ||
('gmxapi', '0.4.2', { | ||
'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' + | ||
'-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ', | ||
'source_tmpl': 'gromacs-2023.3.tar.gz', | ||
'start_dir': 'python_packaging/gmxapi', | ||
'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'], | ||
}), | ||
] | ||
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modextrapaths = { | ||
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages', | ||
} | ||
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moduleclass = 'bio' |
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easybuild/easyconfigs/n/networkx/networkx-3.2.1-gfbf-2023b.eb
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easyblock = 'PythonPackage' | ||
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name = 'networkx' | ||
version = '3.2.1' | ||
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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.""" | ||
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toolchain = {'name': 'gfbf', 'version': '2023b'} | ||
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sources = [SOURCE_TAR_GZ] | ||
checksums = ['9f1bb5cf3409bf324e0a722c20bdb4c20ee39bf1c30ce8ae499c8502b0b5e0c6'] | ||
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dependencies = [ | ||
('Python', '3.11.5'), | ||
('SciPy-bundle', '2023.11'), # required for numpy, scipy, ... | ||
] | ||
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use_pip = True | ||
download_dep_fail = True | ||
sanity_pip_check = True | ||
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moduleclass = 'tools' |