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namd: latest version 2.14 (#18167)

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* upgrade to version 2.14; added target architecture optimization

* renamed devel-> (adamjstuart); keep 2.14bx versions

Co-authored-by: lu64bag3 <gerald.mathias@lrz.de>
This commit is contained in:
g-mathias 2020-08-21 16:55:53 +02:00 committed by GitHub
parent 07fc495c94
commit d222551185
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1 changed files with 12 additions and 7 deletions
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19
var/spack/repos/builtin/packages/namd/package.py
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@ -18,10 +18,12 @@ class Namd(MakefilePackage):
git = "https://charm.cs.illinois.edu/gerrit/namd.git" git = "https://charm.cs.illinois.edu/gerrit/namd.git"
manual_download = True manual_download = True
version("develop", branch="master") version("master", branch="master")
version('2.14', sha256='34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235',
preferred=True)
version('2.14b2', sha256='cb4bd918d2d545bb618e4b4a20023a53916f0aa362d9e57f3de1562c36240b00') version('2.14b2', sha256='cb4bd918d2d545bb618e4b4a20023a53916f0aa362d9e57f3de1562c36240b00')
version('2.14b1', sha256='9407e54f5271b3d3039a5a9d2eae63c7e108ce31b7481e2197c19e1125b43919') version('2.14b1', sha256='9407e54f5271b3d3039a5a9d2eae63c7e108ce31b7481e2197c19e1125b43919')
version('2.13', '9e3323ed856e36e34d5c17a7b0341e38', preferred=True) version('2.13', '9e3323ed856e36e34d5c17a7b0341e38')
version('2.12', '2a1191909b1ab03bf0205971ad4d8ee9') version('2.12', '2a1191909b1ab03bf0205971ad4d8ee9')
variant('fftw', default='3', values=('none', '2', '3', 'mkl'), variant('fftw', default='3', values=('none', '2', '3', 'mkl'),
@ -30,7 +32,7 @@ class Namd(MakefilePackage):
variant('interface', default='none', values=('none', 'tcl', 'python'), variant('interface', default='none', values=('none', 'tcl', 'python'),
description='Enables TCL and/or python interface') description='Enables TCL and/or python interface')
depends_on('charmpp@6.10.1:', when="@2.14b1:") depends_on('charmpp@6.10.1:', when="@2.14:")
depends_on('charmpp@6.8.2', when="@2.13") depends_on('charmpp@6.8.2', when="@2.13")
depends_on('charmpp@6.7.1', when="@2.12") depends_on('charmpp@6.7.1', when="@2.12")
@ -81,16 +83,19 @@ def edit(self, spec, prefix):
# this options are take from the default provided # this options are take from the default provided
# configuration files # configuration files
# https://github.com/UIUC-PPL/charm/pull/2778 # https://github.com/UIUC-PPL/charm/pull/2778
archopt = spec.target.optimization_flags(
spec.compiler.name, spec.compiler.version)
if self.spec.satisfies('^charmpp@:6.10.1'): if self.spec.satisfies('^charmpp@:6.10.1'):
optims_opts = { optims_opts = {
'gcc': m64 + '-O3 -fexpensive-optimizations \ 'gcc': m64 + '-O3 -fexpensive-optimizations \
-ffast-math -lpthread', -ffast-math -lpthread ' + archopt,
'intel': '-O2 -ip'} 'intel': '-O2 -ip ' + archopt}
else: else:
optims_opts = { optims_opts = {
'gcc': m64 + '-O3 -fexpensive-optimizations \ 'gcc': m64 + '-O3 -fexpensive-optimizations \
-ffast-math', -ffast-math ' + archopt,
'intel': '-O2 -ip'} 'intel': '-O2 -ip ' + archopt}
optim_opts = optims_opts[self.compiler.name] \ optim_opts = optims_opts[self.compiler.name] \
if self.compiler.name in optims_opts else '' if self.compiler.name in optims_opts else ''