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54e9fa82d5
new file: g/GROMACS/GROMACS-iostream.patch new file: h/hwloc/hwloc-2.8.0-GCCcore-12.2.0.eb new file: h/hwloc/hwloc-2.8.0-GCCcore-12.3.0.eb modified: i/iimpi/iimpi-2020a.eb new file: i/iimpi/iimpi-2020b.eb new file: i/iimpi/iimpi-2021a.eb new file: i/iimpi/iimpi-2021b.eb new file: i/iimpi/iimpi-2022a.eb new file: i/iimpi/iimpi-2022b.eb new file: i/iimpi/iimpi-2023a.eb new file: i/impi/impi-2021.4.0-intel-compilers-2022.1.0.eb new file: i/impi/impi-2021.4.0-intel-compilers-2022.2.1.eb new file: i/impi/impi-2021.4.0-intel-compilers-2023.1.0.eb new file: i/impi/impi-2021.9.0-intel-compilers-2023.1.0-test.eb new file: i/impi/impi-2021.9.0-intel-compilers-2023.1.0.eb new file: i/intel/intel-2020.00.eb new file: i/intel/intel-2020.06-impi-18.5.eb new file: i/intel/intel-2020.12.eb modified: i/intel/intel-2020a.eb new file: i/intel/intel-2021a.eb new file: i/intel/intel-2021b.eb new file: i/intel/intel-2022a.eb new file: i/intel/intel-2022b.eb new file: i/intel/intel-2023a.eb new file: l/LAre3d/LAre3d-20230726-intel-2022b-v2.eb new file: l/libxml2/libxml2-2.10.3-GCCcore-12.2.0.eb new file: l/libxml2/libxml2-2.10.3-GCCcore-12.3.0.eb new file: n/networkx/networkx-2.5-fosscuda-2020b.eb modified: o/OpenMPI/OpenMPI-4.1.4-GCC-11.3.0.eb new file: o/OpenMPI/OpenMPI-4.1.5-GCC-12.2.0.eb modified: o/OpenMPI/OpenMPI-4.1.5-NVHPC-23.5-CUDA-12.2.0.eb new file: p/PMIx/PMIx-4.2.6-GCC-12.2.0.eb new file: p/PyTorch/PyTorch-1.10.0-fosscuda-2020b.eb new file: p/PyTorch/PyTorch-1.13.1-foss-2022b.eb new file: p/phonopy/phonopy-2.16.3-foss-2022a.eb new file: p/phonopy/phonopy-2.20.0-conda.eb new file: p/phonopy/phonopy-2.20.0-foss-2022a.eb new file: u/UCX/UCX-1.14.1-GCCcore-11.3.0.eb new file: u/UCX/UCX-1.14.1-GCCcore-12.3.0-test.eb new file: v/VisIt/VisIt-2.13.3.eb new file: x/XZ/XZ-5.2.7-GCCcore-12.2.0.eb new file: x/XZ/XZ-5.2.7-GCCcore-12.3.0.eb new file: z/zlib/zlib-1.2.12-GCCcore-12.2.0.eb new file: z/zlib/zlib-1.2.12-GCCcore-12.3.0.eb deleted: o/OpenMPI/OpenMPI-4.1.5-GCC-12.3.0.eb
85 lines
2.4 KiB
Plaintext
85 lines
2.4 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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'GROMACS-iostream.patch',
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]
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checksums = [
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'fad60d606c02e6164018692c6c9f2c159a9130c2bf32e8c5f4f1b6ba2dda2b68',
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'406f5edd204be812f095a6f07ebc2673c5f6ddf1b1c1428fd336a80b9c629275',
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'0d16f53d428155197a0ed0b0974ce03422f199d7c463c4a9156a3b99e3c86234',
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'7d39da0b431fbc9e94e857552246eb0ec892f26b13e519b3706785cc5e01a563',
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'51f649e0aca86676d059eafc5427283c3f2d1702aa2711531ddc72398417c466'
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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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