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new file: n/NAMD/NAMD-2.9-intel-2017c-mpi.eb new file: p/PSI4/PSI4-1.3.2-intel-2020a-Python-3.8.2-karolina.eb new file: p/pybind11/pybind11-2.7.1-GCCcore-10.2.0.eb modified: p/pytest/pytest-6.0.1-intel-2020a-Python-3.8.2.eb new file: s/SciPy-bundle/SciPy-bundle-2020.03-AOCC-3.1.0-OAMD-2021a.eb new file: s/SciPy-bundle/test-SciPy-bundle-2021.10-AOCC-3.1.0-OAMD-2021a.eb
28 lines
912 B
Plaintext
28 lines
912 B
Plaintext
name = 'NAMD'
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version = '2.9'
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versionsuffix = '-mpi'
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homepage = 'http://www.ks.uiuc.edu/Research/namd/'
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description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems."""
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# AMD/intel cpu
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toolchain = {'name': 'intel', 'version': '2017c'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
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# prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
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else:
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toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
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sources = ['NAMD_%(version)s_Source.tar.gz']
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dependencies = [
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('Tcl', '8.6.7', '', ('GCC', '6.3.0-2.27')),
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('FFTW', '3.3.8', '', True),
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]
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charm_arch = 'mpi-linux-x86_64'
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moduleclass = 'chem'
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