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| author | g-mathias <40861554+g-mathias@users.noreply.github.com> | 2020-08-21 16:55:53 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-08-21 09:55:53 -0500 |
| commit | d222551185492140d4f2d4f7b11744d609bcaaeb (patch) | |
| tree | 8560bf3b1269aafd27b4313ffca74cbe9a127e05 | |
| parent | 07fc495c9477a3da583f8e333dbf06c38ee03563 (diff) | |
| download | spack-d222551185492140d4f2d4f7b11744d609bcaaeb.tar.gz spack-d222551185492140d4f2d4f7b11744d609bcaaeb.tar.bz2 spack-d222551185492140d4f2d4f7b11744d609bcaaeb.tar.xz spack-d222551185492140d4f2d4f7b11744d609bcaaeb.zip | |
namd: latest version 2.14 (#18167)
* upgrade to version 2.14; added target architecture optimization
* renamed devel-> (adamjstuart); keep 2.14bx versions
Co-authored-by: lu64bag3 <gerald.mathias@lrz.de>
| -rw-r--r-- | var/spack/repos/builtin/packages/namd/package.py | 19 |
1 files changed, 12 insertions, 7 deletions
diff --git a/var/spack/repos/builtin/packages/namd/package.py b/var/spack/repos/builtin/packages/namd/package.py index e14e92347e..19863becbe 100644 --- a/var/spack/repos/builtin/packages/namd/package.py +++ b/var/spack/repos/builtin/packages/namd/package.py @@ -18,10 +18,12 @@ class Namd(MakefilePackage): git = "https://charm.cs.illinois.edu/gerrit/namd.git" manual_download = True - version("develop", branch="master") + version("master", branch="master") + version('2.14', sha256='34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235', + preferred=True) version('2.14b2', sha256='cb4bd918d2d545bb618e4b4a20023a53916f0aa362d9e57f3de1562c36240b00') version('2.14b1', sha256='9407e54f5271b3d3039a5a9d2eae63c7e108ce31b7481e2197c19e1125b43919') - version('2.13', '9e3323ed856e36e34d5c17a7b0341e38', preferred=True) + version('2.13', '9e3323ed856e36e34d5c17a7b0341e38') version('2.12', '2a1191909b1ab03bf0205971ad4d8ee9') variant('fftw', default='3', values=('none', '2', '3', 'mkl'), @@ -30,7 +32,7 @@ class Namd(MakefilePackage): variant('interface', default='none', values=('none', 'tcl', 'python'), 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@6.7.1', when="@2.12") @@ -81,16 +83,19 @@ class Namd(MakefilePackage): # this options are take from the default provided # configuration files # 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'): optims_opts = { 'gcc': m64 + '-O3 -fexpensive-optimizations \ - -ffast-math -lpthread', - 'intel': '-O2 -ip'} + -ffast-math -lpthread ' + archopt, + 'intel': '-O2 -ip ' + archopt} else: optims_opts = { 'gcc': m64 + '-O3 -fexpensive-optimizations \ - -ffast-math', - 'intel': '-O2 -ip'} + -ffast-math ' + archopt, + 'intel': '-O2 -ip ' + archopt} optim_opts = optims_opts[self.compiler.name] \ if self.compiler.name in optims_opts else '' |