From fe690e954ab22415ccb0a43dcc8dbb4dfb945336 Mon Sep 17 00:00:00 2001
From: Simon Pintarelli <1237199+simonpintarelli@users.noreply.github.com>
Date: Mon, 9 Dec 2024 17:13:39 +0100
Subject: [PATCH] QE update/fixes/reframe (#172)

* use latest nvhpc
* add missing packages to develop env
* add reframe.yaml
---
 config.yaml                                   |  1 -
 .../v7.3.1/gh200/compilers.yaml               |  2 +-
 .../quantumespresso/v7.3.1/gh200/config.yaml  |  2 +-
 .../v7.3.1/gh200/environments.yaml            |  2 ++
 .../v7.3.1/gh200/extra/reframe.yaml           | 24 +++++++++++++++++++
 .../v7.3.1/mc/environments.yaml               |  2 ++
 .../v7.3.1/mc/extra/reframe.yaml              | 22 +++++++++++++++++
 7 files changed, 52 insertions(+), 3 deletions(-)
 create mode 100644 recipes/quantumespresso/v7.3.1/gh200/extra/reframe.yaml
 create mode 100644 recipes/quantumespresso/v7.3.1/mc/extra/reframe.yaml

diff --git a/config.yaml b/config.yaml
index d5e6e063..881c8549 100644
--- a/config.yaml
+++ b/config.yaml
@@ -320,4 +320,3 @@ uenvs:
         todi: [gh200]
         daint: [gh200]
       develop: False
-
diff --git a/recipes/quantumespresso/v7.3.1/gh200/compilers.yaml b/recipes/quantumespresso/v7.3.1/gh200/compilers.yaml
index 7f8097eb..78a35d9b 100644
--- a/recipes/quantumespresso/v7.3.1/gh200/compilers.yaml
+++ b/recipes/quantumespresso/v7.3.1/gh200/compilers.yaml
@@ -6,4 +6,4 @@ gcc:
 llvm:
   requires: gcc@12
   specs:
-  - nvhpc@24.3
+  - nvhpc@24.11
diff --git a/recipes/quantumespresso/v7.3.1/gh200/config.yaml b/recipes/quantumespresso/v7.3.1/gh200/config.yaml
index 6e11d990..59e753f7 100644
--- a/recipes/quantumespresso/v7.3.1/gh200/config.yaml
+++ b/recipes/quantumespresso/v7.3.1/gh200/config.yaml
@@ -3,4 +3,4 @@ store: /user-environment
 description: QuantumESPRESSO 7.3.1 +cuda
 spack:
   repo: https://github.com/spack/spack.git
-  commit: v0.21.2
+  commit: releases/v0.22
diff --git a/recipes/quantumespresso/v7.3.1/gh200/environments.yaml b/recipes/quantumespresso/v7.3.1/gh200/environments.yaml
index 7e029c14..39e7a44f 100644
--- a/recipes/quantumespresso/v7.3.1/gh200/environments.yaml
+++ b/recipes/quantumespresso/v7.3.1/gh200/environments.yaml
@@ -15,6 +15,8 @@ nvhpc-env:
   - nvpl-blas threads=openmp
   - nvpl-lapack threads=openmp
   - libxc%nvhpc~cuda
+  - cmake
+  - nvhpc@24.11 ~blas ~lapack ~mpi
   packages:
   - git
   variants:
diff --git a/recipes/quantumespresso/v7.3.1/gh200/extra/reframe.yaml b/recipes/quantumespresso/v7.3.1/gh200/extra/reframe.yaml
new file mode 100644
index 00000000..85f00d84
--- /dev/null
+++ b/recipes/quantumespresso/v7.3.1/gh200/extra/reframe.yaml
@@ -0,0 +1,24 @@
+develop:
+  features:
+    - cuda
+    - mpi
+    - qe-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+   - module load cmake fftw nvhpc nvpl-lapack nvpl-blas cray-mpich netlib-scalapack libxc
+modules:
+  features:
+    - cuda
+    - mpi
+    - qe
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+    - module load quantum-espresso
diff --git a/recipes/quantumespresso/v7.3.1/mc/environments.yaml b/recipes/quantumespresso/v7.3.1/mc/environments.yaml
index 02ce2b59..c1bd25e1 100644
--- a/recipes/quantumespresso/v7.3.1/mc/environments.yaml
+++ b/recipes/quantumespresso/v7.3.1/mc/environments.yaml
@@ -8,6 +8,8 @@ nvhpc-env:
   specs:
   - quantum-espresso@7.3.1 +libxc +scalapack +openmp
   - netlib-scalapack
+  - cmake
+  - libxc
   - fftw
   - openblas threads=openmp
   packages:
diff --git a/recipes/quantumespresso/v7.3.1/mc/extra/reframe.yaml b/recipes/quantumespresso/v7.3.1/mc/extra/reframe.yaml
new file mode 100644
index 00000000..a96787a1
--- /dev/null
+++ b/recipes/quantumespresso/v7.3.1/mc/extra/reframe.yaml
@@ -0,0 +1,22 @@
+develop:
+  features:
+    - mpi
+    - qe-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+   - module load cmake fftw openblas cray-mpich netlib-scalapack libxc
+modules:
+  features:
+    - mpi
+    - qe
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+    - module load quantum-espresso