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47 lines
1.1 KiB
Plaintext
47 lines
1.1 KiB
Plaintext
#
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# modified by Stephane Thiell (Stanford University) for Amber v14
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#
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# author: Benjamin P. Roberts (University of Auckland)
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#
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# based on work by Marios Constantinou (University of Cyprus)
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#
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easyblock = 'ConfigureMake'
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name = 'AmberTools'
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version = '14'
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homepage = 'http://ambermd.org/amber.html'
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description = """Amber (originally Assisted Model Building with Energy
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Refinement) is software for performing molecular dynamics and structure
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prediction."""
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toolchain = {'name': 'intel', 'version': '2016a'}
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toolchainopts = {'openmp': False, 'usempi': True}
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ambertools_ver = '15'
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sources = [
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# 'Amber%(version)s.tar.bz2',
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'AmberTools%s.tar.bz2' % ambertools_ver,
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]
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configopts = '--no-updates'
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# patches = [
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# 'Amber-%(version)s_fix-hardcoding.patch',
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# 'AmberTools-%s_fix-mdgx-print-bug.patch' % ambertools_ver,
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#]
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dependencies = [
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# ('CUDA', '7.5.18', '', True),
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# ('netCDF', '4.4.0'),
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# ('netCDF-Fortran', '4.4.4'),
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('Python', '2.7.11'),
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]
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patchlevels = (13, 13)
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patchruns = 1
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versionsuffix = '-Python-2.7.11)'
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moduleclass = 'chem'
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