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863f26e6c1
new file: o/OpenMolcas/OpenMolcas-22.06-increase_MxShll.patch new file: o/OpenMolcas/OpenMolcas-22.06-intel-2022a.eb deleted: g/GROMACS/GROMACS-2020.3-foss-2020b-PLUMED-2.7.3.eb
79 lines
2.3 KiB
Plaintext
79 lines
2.3 KiB
Plaintext
# IT4Innovations 2022
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# JK
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name = 'GROMACS'
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version = '2020.3'
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local_plum_ver = '2.7.3'
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versionsuffix = '-PLUMED-%s' % local_plum_ver
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homepage = 'http://www.gromacs.org'
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description = """
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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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This is a CPU-only build, containing both MPI and threadMPI binaries.
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"""
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toolchain = {'name': 'foss', 'version': '2021a'}
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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-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-2020.5_fix_threads_gpu_Gmxapitests.patch',
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# 'GROMACS-2021.3_skip_test_for_plumed.patch',
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]
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checksums = [
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{'gromacs-2020.3.tar.gz': '903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9'},
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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-2020.5_fix_threads_gpu_Gmxapitests.patch':
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'89fbb7e2754de45573632c74f53563bb979df9758c949238a35865391d6b53fb'},
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]
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builddependencies = [
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('CMake', '3.20.1'),
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('scikit-build', '0.11.1'),
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]
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dependencies = [
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('Python', '3.9.5'),
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('SciPy-bundle', '2021.05'),
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('networkx', '2.5.1'),
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('PLUMED', local_plum_ver),
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]
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ignore_plumed_version_check = True
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configopts = '-DGMX_GPU_NB_CLUSTER_SIZE=4 '
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#exts_defaultclass = 'PythonPackage'
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#
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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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#
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#exts_list = [
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# ('gmxapi', '0.2.0', {
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# 'preinstallopts': "export GMXTOOLCHAINDIR=%(installdir)s/share/cmake/gromacs_mpi && ",
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# 'checksums': ['3954bf123da12fc60bcfaeed8263f5e2d3e16e5136c2bb5c8207b20fa7406788'],
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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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