From bc7628924214bb86f23e75226f04a2c82e7d6690 Mon Sep 17 00:00:00 2001
From: Nicolas Richart <nicolas.richart@epfl.ch>
Date: Fri, 9 Aug 2024 23:35:32 +0200
Subject: [PATCH] Adding quantum-espresso back
---
stacks/pinot-noir/packages_acc_cuda.yaml | 4 ----
stacks/pinot-noir/packages_stack.yaml | 6 ++----
stacks/pinot-noir/spack.yaml | 2 +-
3 files changed, 3 insertions(+), 9 deletions(-)
diff --git a/stacks/pinot-noir/packages_acc_cuda.yaml b/stacks/pinot-noir/packages_acc_cuda.yaml
index d531baa..ae5b5aa 100644
--- a/stacks/pinot-noir/packages_acc_cuda.yaml
+++ b/stacks/pinot-noir/packages_acc_cuda.yaml
@@ -66,10 +66,6 @@ packages:
- spec: 'target={target}'
when: '%gcc@{gcc_version}'
- quantum-espresso:
- require:
- - spec: '+nvtx'
-
suite-sparse:
require:
- spec: '+cuda'
diff --git a/stacks/pinot-noir/packages_stack.yaml b/stacks/pinot-noir/packages_stack.yaml
index b9b0f63..cc7f0d9 100644
--- a/stacks/pinot-noir/packages_stack.yaml
+++ b/stacks/pinot-noir/packages_stack.yaml
@@ -263,10 +263,8 @@ packages:
require: ['@5.15.2']
quantum-espresso:
- require:
- - spec: '++mpi +gipaw +scalapack hdf5=parallel'
- - spec: '~openmp'
- when: '%gcc'
+ require: ['+mpi', '+openmp', '~gipaw', '+scalapack', '+libxc', '~ipo']
+ prefer: ['hdf5=parallel']
rust:
require: ['+dev']
diff --git a/stacks/pinot-noir/spack.yaml b/stacks/pinot-noir/spack.yaml
index bb0a9a7..1b9bdd5 100644
--- a/stacks/pinot-noir/spack.yaml
+++ b/stacks/pinot-noir/spack.yaml
@@ -265,7 +265,7 @@ spack:
- mumps@5.6.2
- superlu-dist@8.2.1
#- quantum-espresso ++mpi +scalapack +gipaw
- #- quantum-espresso ++mpi +scalapack +gipaw hdf5=parallel
+ - quantum-espresso
- gcc_mpi_blas_codes:
- armadillo +hdf5 ^arpack-ng ++mpi ^hdf5 ++mpi
--
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