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modified: d/Dakota/Dakota-6.15.0-intel-2021b.eb new file: e/Extrae/Extrae-3.8.3-gompi-2021a.eb new file: f/FoX/FoX-4.1.2-intel-2020b.eb new file: g/GROMACS/GROMACS-2022-fosscuda-2020b.eb new file: h/HDF5/HDF5-1.10.7-gompi-2021a.eb new file: l/libxc/libxc-5.1.3-intel-2020b.eb new file: p/PLUMED/PLUMED-2.8.0-fosscuda-2020b.eb modified: p/Paraver/Paraver-4.10.0-foss-2021a.eb new file: q/QMCPACK/QMCPACK-3.14.0-foss-2021a-Python-3.9.5.eb new file: q/QMCPACK/QMCPACK-3.14.0-intel-2020b-Python-3.8.6-test.eb new file: q/QMCPACK/QMCPACK-3.14.0-intel-2020b-Python-3.8.6.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2020b-forQMCPACK.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-intel-2020b-test.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-intel-2020b-forQMCPACK-fix-UtilXlib-Makefile-tab.patch new file: s/SDE/SDE-9.0.0.eb
76 lines
2.0 KiB
Plaintext
76 lines
2.0 KiB
Plaintext
# IT4Innovations
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# LK JK 2022
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# WIP
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name = 'GROMACS'
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version = '2022'
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#local_plum_ver = '2.8.0' # no support for GROMACS 2022 yet
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#versionsuffix = '-PLUMED-%s' % local_plum_ver
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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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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', 'pic': True}
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else:
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toolchainopts = {'openmp': True, 'usempi': True, 'pic': 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-2021.5_fix_threads_gpu_Gmxapitests.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', local_plum_ver),
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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', '0.2.0', {
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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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cuda_compute_capabilities = ['3.5', '3.7', '5.2', '6.0', '6.1', '7.0', '7.2', '7.5', '8.0']
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moduleclass = 'bio'
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