From 8d9ffcf5650adaca13e85b158022c8b8fed72caf Mon Sep 17 00:00:00 2001 From: alalazo Date: Thu, 16 Jun 2016 11:22:26 +0200 Subject: espresso : updated to 5.4.0, added Parallel=False --- var/spack/repos/builtin/packages/espresso/package.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/var/spack/repos/builtin/packages/espresso/package.py b/var/spack/repos/builtin/packages/espresso/package.py index ef6a3ccc7b..7359978ce1 100644 --- a/var/spack/repos/builtin/packages/espresso/package.py +++ b/var/spack/repos/builtin/packages/espresso/package.py @@ -34,6 +34,11 @@ class Espresso(Package): homepage = 'http://quantum-espresso.org' 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') variant('mpi', default=True, description='Build Quantum-ESPRESSO with mpi support') @@ -49,6 +54,10 @@ class Espresso(Package): depends_on('fftw+mpi', when='+mpi') depends_on('scalapack', when='+scalapack+mpi') # TODO : + mpi needed to avoid false dependencies installation + # Spurious problems running in parallel the Makefile + # generated by qe configure + parallel = False + def check_variants(self, spec): error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active' if '+scalapack' in spec and '~mpi' in spec: -- cgit v1.2.3-70-g09d2 From a1cbb73f8b18f30b30e4ba68e54dfc859d6cd0fa Mon Sep 17 00:00:00 2001 From: alalazo Date: Thu, 16 Jun 2016 11:24:18 +0200 Subject: qa : fixed flake8 issues --- var/spack/repos/builtin/packages/espresso/package.py | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/var/spack/repos/builtin/packages/espresso/package.py b/var/spack/repos/builtin/packages/espresso/package.py index 7359978ce1..30966d8de9 100644 --- a/var/spack/repos/builtin/packages/espresso/package.py +++ b/var/spack/repos/builtin/packages/espresso/package.py @@ -26,10 +26,13 @@ from spack import * import os + class Espresso(Package): """ - QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials - modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. + QE is an integrated suite of Open-Source computer codes for + 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' url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz' @@ -41,10 +44,10 @@ class Espresso(Package): ) 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('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('lapack') @@ -52,7 +55,8 @@ class Espresso(Package): depends_on('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 @@ -102,4 +106,3 @@ class Espresso(Package): install(filename, prefix.bin) else: make('install') - -- cgit v1.2.3-70-g09d2