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new file: b/BEEF/BEEF-0.1.1-intel-2020b.eb deleted: b/Bison/Bison-3.0.4.eb new file: b/BoltzTraP2/BoltzTraP2-20.7.1-intel-2020b-Python-3.8.6.eb new file: c/CUDAcore/CUDAcore-11.6.0.eb new file: f/Forge/Forge-21.1.3.eb deleted: f/flex/flex-2.6.4.eb modified: g/GROMACS/GROMACS-2020.4-fosscuda-2020b-PLUMED-2.7.0-patch.eb deleted: m/M4/M4-1.4.17.eb deleted: m/M4/M4-1.4.18.eb new file: n/NVHPC/NVHPC-22.2.eb new file: o/Octave/Octave-6.4.0-intel-2020b-without-X11.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-22.2-CUDA-11.6.0.eb new file: o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0-v2.eb new file: o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0.eb new file: o/OpenSSL/OpenSSL-1.1.eb new file: p/Python/Python-3.9.6-GCCcore-11.2.0-NetKet.eb modified: p/protobuf/protobuf-2.5.0.eb new file: s/Singularity/Singularity-3.8.6.eb new file: u/UCX/UCX-1.11.2-GCC-10.2.0-CUDA-11.6.0.eb new file: u/UCX/UCX-1.11.2-NVHPC-22.2-CUDA-11.6.0.eb new file: v/VTK/VTK-9.1.0-intel-2020b-Python-3.8.6.eb deleted: z/zlib/zlib-1.2.11.eb
75 lines
2.2 KiB
Plaintext
75 lines
2.2 KiB
Plaintext
# IT4Innovations
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# LK 2021
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#nvcc fatal : Unsupported gpu architecture 'compute_1'
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name = 'GROMACS'
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version = '2020.4'
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versionsuffix = '-PLUMED-2.7.0-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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sources = ['gromacs-%(version)s-plumed-2.7.0.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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]
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checksums = [
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'adfecf6b60414cdb722e6f4165818cf0', # gromacs-2020.4-plumed-2.7.0.tar.gz
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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-2021_fix_gmxapi_gmx_allowed_cmd_name.patch
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'b7ffb292ec362e033db1bedd340353f0644dbaae872127750f3dda1ac7e87d49',
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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', '3.18.4'),
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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', '2.7.0', '-patch'),
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]
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exts_defaultclass = 'PythonPackage'
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cuda_compute_capabilities = '11.6'
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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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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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