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CP2K package: add versions and tests, adjust optimization flags (#11263)

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* Remove -ffast-math optimization flag
* Add 'develop' version which points to git repo
* Depend on libint for all versions >= 3.0
* Build directory is different for versions >= 7 (including develop)
* Add "make test" as post install check
This commit is contained in:
Tiziano Müller 2019-04-30 21:52:13 +02:00 committed by Peter Scheibel
parent 8e5e36dc0b
commit d2786ec064
1 changed files with 20 additions and 3 deletions
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23
var/spack/repos/builtin/packages/cp2k/package.py
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@ -17,12 +17,14 @@ class Cp2k(MakefilePackage):
"""
homepage = 'https://www.cp2k.org'
url = 'https://github.com/cp2k/cp2k/releases/download/v3.0.0/cp2k-3.0.tar.bz2'
git = 'https://github.com/cp2k/cp2k.git'
list_url = 'https://github.com/cp2k/cp2k/releases'
version('6.1', sha256='af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b')
version('5.1', sha256='e23613b593354fa82e0b8410e17d94c607a0b8c6d9b5d843528403ab09904412')
version('4.1', sha256='4a3e4a101d8a35ebd80a9e9ecb02697fb8256364f1eccdbe4e5a85d31fe21343')
version('3.0', sha256='1acfacef643141045b7cbade7006f9b7538476d861eeecd9658c9e468dc61151')
version('develop', branch='master', submodules="True")
variant('mpi', default=True, description='Enable MPI support')
variant('blas', default='openblas', values=('openblas', 'mkl', 'accelerate'),
@ -59,7 +61,7 @@ class Cp2k(MakefilePackage):
depends_on('pkgconfig', type='build', when='smm=libxsmm')
# libint & libxc are always statically linked
depends_on('libint@1.1.4:1.2', when='@3.0:6.999', type='build')
depends_on('libint@1.1.4:1.2', when='@3.0:', type='build')
depends_on('libxc@2.2.2:', when='+libxc@:5.5999', type='build')
depends_on('libxc@4.0.3:', when='+libxc@6.0:', type='build')
@ -125,7 +127,6 @@ def edit(self, spec, prefix):
'-O2',
'-mtune=native',
'-funroll-loops',
'-ffast-math',
'-ftree-vectorize',
],
'intel': ['-O2', '-pc64', '-unroll'],
@ -361,7 +362,13 @@ def edit(self, spec, prefix):
@property
def build_directory(self):
return os.path.join(self.stage.source_path, 'makefiles')
build_dir = self.stage.source_path
if self.spec.satisfies('@:6.9999'):
# prior to version 7.1 was the Makefile located in makefiles/
build_dir = os.path.join(build_dir, 'makefiles')
return build_dir
@property
def build_targets(self):
@ -380,3 +387,13 @@ def install(self, spec, prefix):
exe_dir = os.path.join('exe', self.makefile_architecture)
install_tree(exe_dir, self.prefix.bin)
install_tree('data', self.prefix.share.data)
def check(self):
data_dir = os.path.join(self.stage.source_path, 'data')
# CP2K < 7 still uses $PWD to detect the current working dir
# and Makefile is in a subdir, account for both facts here:
with spack.util.environment.set_env(CP2K_DATA_DIR=data_dir,
PWD=self.build_directory):
with working_dir(self.build_directory):
make('test', *self.build_targets)