mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
b65ecfe43d
new file: a/AlphaPulldown/AlphaPulldown-0.30.7-fosscuda-2020b.eb new file: o/OpenMM/OpenMM-7.5.0-fosscuda-2020b.eb new file: t/TensorFlow/TensorFlow-2.4.1-foss-2020b.eb new file: t/TensorFlow/TensorFlow-2.4.1-fosscuda-2020b.eb
63 lines
1.8 KiB
Plaintext
63 lines
1.8 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'CMakeMake'
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name = 'OpenMM'
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version = '7.5.0'
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homepage = 'https://openmm.org'
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description = "OpenMM is a toolkit for molecular simulation."
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toolchain = {'name': 'fosscuda', 'version': '2020b'}
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toolchainopts = {'opt': True}
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source_urls = ['https://github.com/openmm/openmm/archive/']
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sources = ['%(version)s.tar.gz']
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patches = ['%(name)s-%(version)s_fix_path_to_nvcc.patch']
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checksums = [
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'516748b4f1ae936c4d70cc6401174fc9384244c65cd3aef27bc2c53eac6d6de5', # 7.5.0.tar.gz
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'050d5b81e70b34d06ef87eafc6d540b2cf716a61f53b1d2a3786504da3ec2e3c', # OpenMM-7.5.0_fix_path_to_nvcc.patch
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]
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builddependencies = [
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('CMake', '3.18.4'),
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('Doxygen', '1.8.20'),
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]
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separate_build_dir = True
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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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('SWIG', '4.0.2'),
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]
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# Flags for CUDA-enabled build
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configopts = "-DOPENMM_BUILD_CUDA_LIB=ON"
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pretestopts = "export OPENMM_CUDA_COMPILER=nvcc && CTEST_OUTPUT_ON_FAILURE=1"
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local_ignore_pattern = "(Integrator)|(Thermostat)|(Barostat)|(Rpmd)|(Amoeba)"
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runtest = """test -e ARGS="-E \'%s\'" """ % local_ignore_pattern
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preinstallopts = ' export OPENMM_INCLUDE_PATH=%(installdir)s/include && '
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preinstallopts += ' export OPENMM_LIB_PATH=%(installdir)s/lib && '
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# required to install the python API
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#installopts = ' && cd python && python setup.py build && python setup.py install --prefix=%(installdir)s'
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#sanity_check_paths = {
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# 'files': ['lib/libOpenMM.%s' % SHLIB_EXT, 'lib/python%(pyshortver)s/site-packages/simtk/openmm/openmm.py'],
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# 'dirs': []
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#}
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#sanity_check_commands = ["python -m simtk.testInstallation"]
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modextrapaths = {
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'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
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'OPENMM_INCLUDE_PATH': 'include',
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'OPENMM_LIB_PATH': 'lib',
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}
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moduleclass = 'bio'
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