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new file: g/GROMACS/GROMACS-2021-intel-2020b-PLUMED-2.7.2.eb new file: g/GROMACS/GROMACS-4.5.5-intel-2020b.eb new file: p/PLUMED/PLUMED-2.7.2-foss-2020b.eb new file: p/PLUMED/PLUMED-2.7.2-fosscuda-2020b.eb new file: p/Python/Python-3.8.6-GCC-10.2.0-CUDA-11.4.1-NetKet.eb
47 lines
1.5 KiB
Plaintext
47 lines
1.5 KiB
Plaintext
## JK 2021
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# Based on
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##
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# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
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#
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# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
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# Authors:: Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
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# George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
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# License:: MIT/GPL
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# $Id$
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#
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# This work implements a part of the HPCBIOS project and is a component of the policy:
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# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
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#
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# Version 5.1.4
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# Author: Adam Huffman
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# The Francis Crick Institute
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##
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easyblock = 'ConfigureMake'
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name = 'GROMACS'
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version = '4.5.5'
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homepage = 'http://www.gromacs.org'
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description = """GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
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toolchain = {'name': 'intel', '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'}
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else:
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/', 'https://ftp.gromacs.org/pub/gromacs/']
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sources = [SOURCELOWER_TAR_GZ]
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builddependencies = [
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('CMake', '3.18.4'), #'-GCCcore-10.2.0', True),
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('libxml2', '2.9.10'), #'-GCCcore-10.2.0', True),
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]
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dependencies = [('Boost', '1.74.0'), #'-GCC-10.2.0', True),
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('FFTW', '3.3.8', '', True),
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]
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moduleclass = 'bio'
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