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new file: g/GROMACS/GROMACS-2020.4-fosscuda-2020b-PLUMED-2.7.0-patch.eb new file: p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-patch.eb new file: p/PLUMED/PLUMED-2.7.0-fosscuda-2020b-patch.eb new file: p/PLUMED/PLUMED-2.7.0-fosscuda-2020b.eb
59 lines
1.5 KiB
Plaintext
59 lines
1.5 KiB
Plaintext
# IT4Innovations
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# LK 2021
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name = 'GROMACS'
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version = '2018.8'
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versionsuffix = '-PLUMED-2.5.6-patch'
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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 builds.
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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': 'fosscuda', 'version': '2020b'}
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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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patches = [
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'GROMACS-2018_fix_search_for_nvml_include.patch',
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'GROMACS-2018_amend_search_for_nvml_lib.patch',
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]
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sources = ['gromacs-%(version)s-plumed-2.5.6.tar.gz']
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checksums = [
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'64d3613b5d346a2dd7118e289f87937d',
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'59d59316337ce08134d600b44c6501240f2732826ea5699f4b0ae83bb1ae0bd3', # GROMACS-2018_fix_search_for_nvml_include.patch
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'769cf8aab2e76bb1b36befa4b60df0b975a35877994218725426bb2c597f321b', # GROMACS-2018_amend_search_for_nvml_lib.patch
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]
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builddependencies = [
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('CMake', '3.18.4'),
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('scikit-build', '0.11.1'),
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]
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dependencies = [
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'),
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('networkx', '2.5'),
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('PLUMED', '2.5.6', '-patch'),
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]
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exts_defaultclass = 'PythonPackage'
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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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