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espresso : current working tree

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This commit is contained in:
alalazo 2016-02-11 17:45:09 +01:00
parent 157ec210a7
commit ca3cdb4458
1 changed files with 33 additions and 40 deletions
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73
var/spack/repos/builtin/packages/espresso/package.py
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@ -1,53 +1,44 @@
# FIXME: import llnl.util.tty as tty
# This is a template package file for Spack. We've conveniently
# put "FIXME" labels next to all the things you'll want to change.
#
# Once you've edited all the FIXME's, delete this whole message,
# save this file, and test out your package like this:
#
# spack install espresso
#
# You can always get back here to change things with:
#
# spack edit espresso
#
# See the spack documentation for more information on building
# packages.
#
from spack import * from spack import *
class Espresso(Package): class Espresso(Package):
"""FIXME: put a proper description of your package here.""" """
# FIXME: add a proper url for your package's homepage here. QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials
homepage = "http://quantum-espresso.org" modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
url = "http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz" """
homepage = 'http://quantum-espresso.org'
url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz'
version('5.3.0', '6848fcfaeb118587d6be36bd10b7f2c3') version('5.3.0', '6848fcfaeb118587d6be36bd10b7f2c3')
variant('mpi', default=True, description='Build Quantum-ESPRESSO with mpi support') variant('mpi', default=True, description='Build Quantum-ESPRESSO with mpi support')
variant('openmp', default=False, description='Build Quantum-ESPRESSO with mpi openmp') variant('openmp', default=False, description='Enables openMP support')
variant('scalapack', default=False, description='Build Quantum-ESPRESSO with mpi openmp') variant('scalapack', default=False, description='Enables scalapack support')
variant('elpa', default=True, description='Use elpa as an eigenvalue solver')
depends_on('blas')
depends_on('lapack')
# FIXME: Add dependencies if this package requires them.
# depends_on("foo")
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
depends_on('elpa', when='+elpa')
depends_on('scalapack', when='+scalapack')
def check_variants(self, spec):
# def install(self, spec, prefix): error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active'
# FIXME: Modify the configure line to suit your build system here. if '+scalapack' in spec and '~mpi' in spec:
# configure('--prefix=%s' % prefix) raise RuntimeError(error.format(variant='scalapack'))
if '+elpa' in spec and '~mpi' in spec:
# FIXME: Add logic to build and install here raise RuntimeError(error.format(variant='elpa'))
# make()
# make("install")
def install(self, spec, prefix): def install(self, spec, prefix):
# TAU isn't happy with directories that have '@' in the path. Sigh. self.check_variants(spec)
# TAU configure, despite the name , seems to be a manually written script (nothing related to autotools). options = ['-prefix=%s' % prefix]
# As such it has a few #peculiarities# that make this build quite hackish.
options = ["-prefix=%s" % prefix, if '+mpi' in spec:
"--enable-parallel"] options.append('--enable-parallel')
if '+openmp' in spec: if '+openmp' in spec:
options.append('--enable-openmp') options.append('--enable-openmp')
@ -55,7 +46,9 @@ def install(self, spec, prefix):
if '+scalapack' in spec: if '+scalapack' in spec:
options.append('--with-scalapack=yes') options.append('--with-scalapack=yes')
configure(*options) if '+elpa' in spec:
make("all") options.append('--with-elpa=%s' % spec['elpa'].prefix)
make("install")
configure(*options)
make('all')
make('install')