From 00c63abae81749e856d799900fb1b44f9b4f5fdd Mon Sep 17 00:00:00 2001
From: Nicolas Richart <nicolas.richart@epfl.ch>
Date: Tue, 6 Aug 2024 13:35:32 +0200
Subject: [PATCH] Trying my luck with quantum-espresso
---
stacks/pinot-noir-gcc13/packages_kuma-h100.yaml | 2 +-
stacks/pinot-noir-gcc13/packages_kuma-l40s.yaml | 2 +-
stacks/pinot-noir-gcc13/packages_stack.yaml | 6 ++++++
3 files changed, 8 insertions(+), 2 deletions(-)
diff --git a/stacks/pinot-noir-gcc13/packages_kuma-h100.yaml b/stacks/pinot-noir-gcc13/packages_kuma-h100.yaml
index 24cfbbb..967c89d 100644
--- a/stacks/pinot-noir-gcc13/packages_kuma-h100.yaml
+++ b/stacks/pinot-noir-gcc13/packages_kuma-h100.yaml
@@ -67,7 +67,7 @@ packages:
quantum-espresso:
require:
- - spec: '+nvptx'
+ - spec: '+nvtx'
suite-sparse:
require:
diff --git a/stacks/pinot-noir-gcc13/packages_kuma-l40s.yaml b/stacks/pinot-noir-gcc13/packages_kuma-l40s.yaml
index 7bd8e10..323b8b2 100644
--- a/stacks/pinot-noir-gcc13/packages_kuma-l40s.yaml
+++ b/stacks/pinot-noir-gcc13/packages_kuma-l40s.yaml
@@ -67,7 +67,7 @@ packages:
quantum-espresso:
require:
- - spec: '+nvptx'
+ - spec: '+nvtx'
suite-sparse:
require:
diff --git a/stacks/pinot-noir-gcc13/packages_stack.yaml b/stacks/pinot-noir-gcc13/packages_stack.yaml
index d4434c4..cb65c2b 100644
--- a/stacks/pinot-noir-gcc13/packages_stack.yaml
+++ b/stacks/pinot-noir-gcc13/packages_stack.yaml
@@ -234,6 +234,12 @@ packages:
py-setuptools:
require: ['@63.4.3']
+ quantum-espresso:
+ require:
+ - spec: '++mpi +gipaw +scalapack hdf5=parallel'
+ - spec: '~openmp'
+ when: '%gcc'
+
rust:
require: ['+dev']
--
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