mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
7fe7629124
new file: j/Julia/Julia-1.8.5-linux-x86_64.eb new file: n/NVSHMEM/NVSHMEM-2.8.0-gompi-2022a-CUDA-11.7.0-IBGDA.eb deleted: g/GROMACS/GROMACS-2022-foss-2022a-constantph.eb
80 lines
2.7 KiB
Plaintext
80 lines
2.7 KiB
Plaintext
# IT4Innovations 2023
|
|
# JK, LK
|
|
# pokus o na prase instalaci devel verze, ktera by v budoucnu mela byt mergnuta do GROMACSu
|
|
# GCC <= 9
|
|
|
|
name = 'GROMACS'
|
|
version = '2022'
|
|
versionsuffix = '-constantph'
|
|
local_commit = '9bb0cc2f'
|
|
|
|
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 builds
|
|
for both single and double precision.
|
|
|
|
It also contains the gmxapi extension for the single precision MPI build.
|
|
"""
|
|
|
|
toolchain = {'name': 'foss', 'version': '2020a'}
|
|
toolchainopts = {'openmp': True, 'usempi': True}
|
|
|
|
source_urls = ['https://gitlab.com/gromacs-constantph/constantph/-/archive/main/']
|
|
sources = [{'download_filename': 'constantph-main.tar.gz', 'filename': 'gromacs-2022-contstantph.tar.gz',
|
|
'extract_cmd': "tar -xzvf %s --strip 1 constantph-main/gromacs-constantph"}]
|
|
patches = [
|
|
'GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch',
|
|
'GROMACS-2019_increase_test_timeout_for_GPU.patch',
|
|
'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch',
|
|
'GROMACS-2022-constantph-fix_missing_header.patch',
|
|
# 'GROMACS-2021.5_fix_threads_gpu_Gmxapitests.patch',
|
|
]
|
|
checksums = [
|
|
{'gromacs-2022-contstantph.tar.gz': '58c5b4353de41996a62bbfc0288eb1487eb7ee189210388009776968f4ade9c8'},
|
|
{'GROMACS-2019_fix_omp_num_threads_and_google_test_death_style_in_tests.patch':
|
|
'406f5edd204be812f095a6f07ebc2673c5f6ddf1b1c1428fd336a80b9c629275'},
|
|
{'GROMACS-2019_increase_test_timeout_for_GPU.patch':
|
|
'0d16f53d428155197a0ed0b0974ce03422f199d7c463c4a9156a3b99e3c86234'},
|
|
{'GROMACS-2021_fix_gmxapi_gmx_allowed_cmd_name.patch':
|
|
'b7ffb292ec362e033db1bedd340353f0644dbaae872127750f3dda1ac7e87d49'},
|
|
{'GROMACS-2022-constantph-fix_missing_header.patch':
|
|
'1c4a9601c58e6a0c5bc4959790dc1a519c8cbca35b5ca0ac5c12e8a31198b3df'},
|
|
]
|
|
|
|
builddependencies = [
|
|
('CMake', '3.16.4'),
|
|
('scikit-build', '0.10.0', '-Python-3.8.2'),
|
|
]
|
|
|
|
dependencies = [
|
|
('Python', '3.8.2'),
|
|
('SciPy-bundle', '2020.03', '-Python-3.8.2'),
|
|
('networkx', '2.4', '-Python-3.8.2'),
|
|
]
|
|
|
|
exts_defaultclass = 'PythonPackage'
|
|
|
|
exts_default_options = {
|
|
'source_urls': [PYPI_SOURCE],
|
|
'use_pip': True,
|
|
'download_dep_fail': True,
|
|
'sanity_pip_check': True,
|
|
}
|
|
|
|
exts_list = [
|
|
('gmxapi', '0.4.0', {
|
|
'preinstallopts': "export GMXTOOLCHAINDIR=%(installdir)s/share/cmake/gromacs_mpi && ",
|
|
'checksums': ['7fd58e6a4b1391043379e8ba55555ebeba255c5b394f5df9d676e6a5571d7eba'],
|
|
}),
|
|
]
|
|
|
|
modextrapaths = {
|
|
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
|
|
}
|
|
|
|
moduleclass = 'bio'
|