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31c8108e32
new file: o/OpenMX/OpenMX-3.9-foss-2022b.eb modified: p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb new file: s/ScaLAPACK/ScaLAPACK-3.0-intel-2023a.eb
82 lines
2.3 KiB
Plaintext
82 lines
2.3 KiB
Plaintext
# IT4Innovations
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# LK 2021
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name = 'GROMACS'
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version = '2021.4'
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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 = '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-2020.5_fix_threads_gpu_Gmxapitests.patch',
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]
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checksums = [
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'cb708a3e3e83abef5ba475fdb62ef8d42ce8868d68f52dafdb6702dc9742ba1d',
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'406f5edd204be812f095a6f07ebc2673c5f6ddf1b1c1428fd336a80b9c629275',
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'0d16f53d428155197a0ed0b0974ce03422f199d7c463c4a9156a3b99e3c86234',
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'b7ffb292ec362e033db1bedd340353f0644dbaae872127750f3dda1ac7e87d49',
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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', 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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moduleclass = 'bio'
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