From 8f1b6c575494acf2fd7928f40dff82f47b54940e Mon Sep 17 00:00:00 2001
From: germann_e <elsa.germann@psi.ch>
Date: Thu, 25 Jul 2024 09:07:18 +0200
Subject: [PATCH] ADD: quantum-espresso PSI

---
 packages/quantum-espresso/package.py | 14 ++++++++++++++
 1 file changed, 14 insertions(+)
 create mode 100644 packages/quantum-espresso/package.py

diff --git a/packages/quantum-espresso/package.py b/packages/quantum-espresso/package.py
new file mode 100644
index 0000000..ef4f13e
--- /dev/null
+++ b/packages/quantum-espresso/package.py
@@ -0,0 +1,14 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+import os
+
+from spack.package import *
+from spack.pkg.builtin.quantum_espresso import QuantumEspresso as SpackQuantumEspresso
+
+class QuantumEspresso(SpackQuantumEspresso):
+    
+    with when("%nvhpc +cuda"):
+        depends_on("cuda", type=("build","link","run"))