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Merge pull request #1065 from epfl-scitas/packages/espresso_update

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espresso : update to 5.4.0
This commit is contained in:
Todd Gamblin 2016-06-17 14:51:45 -07:00 committed by GitHub
commit 62b2f2a7c9
1 changed files with 18 additions and 6 deletions
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24
var/spack/repos/builtin/packages/espresso/package.py
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@ -26,20 +26,28 @@
import os import os
class Espresso(Package): class Espresso(Package):
""" """
QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials QE is an integrated suite of Open-Source computer codes for
modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. electronic-structure calculations and materials modeling at
the nanoscale. It is based on density-functional theory, plane
waves, and pseudopotentials.
""" """
homepage = 'http://quantum-espresso.org' homepage = 'http://quantum-espresso.org'
url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz' url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz'
version(
'5.4.0',
'8bb78181b39bd084ae5cb7a512c1cfe7',
url='http://www.qe-forge.org/gf/download/frsrelease/211/968/espresso-5.4.0.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='Builds with mpi support')
variant('openmp', default=False, description='Enables openMP support') variant('openmp', default=False, description='Enables openMP support')
variant('scalapack', default=True, description='Enables scalapack support') variant('scalapack', default=True, description='Enables scalapack support')
variant('elpa', default=True, description='Use elpa as an eigenvalue solver') variant('elpa', default=True, description='Uses elpa as an eigenvalue solver')
depends_on('blas') depends_on('blas')
depends_on('lapack') depends_on('lapack')
@ -47,7 +55,12 @@ class Espresso(Package):
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
depends_on('fftw~mpi', when='~mpi') depends_on('fftw~mpi', when='~mpi')
depends_on('fftw+mpi', when='+mpi') depends_on('fftw+mpi', when='+mpi')
depends_on('scalapack', when='+scalapack+mpi') # TODO : + mpi needed to avoid false dependencies installation # TODO : + mpi needed to avoid false dependencies installation
depends_on('scalapack', when='+scalapack+mpi')
# Spurious problems running in parallel the Makefile
# generated by qe configure
parallel = False
def check_variants(self, spec): def check_variants(self, spec):
error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active' error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active'
@ -93,4 +106,3 @@ def install(self, spec, prefix):
install(filename, prefix.bin) install(filename, prefix.bin)
else: else:
make('install') make('install')