From b4dffe9a76cde92b9701a3f44290809698e82a27 Mon Sep 17 00:00:00 2001
From: Simon Pintarelli <1237199+simonpintarelli@users.noreply.github.com>
Date: Fri, 8 Nov 2024 13:33:22 +0100
Subject: [PATCH] add qe 7.3.1 on eiger (#166)

---
 config.yaml                                   |  2 ++
 .../quantumespresso/v7.3.1/mc/compilers.yaml  |  5 ++++
 recipes/quantumespresso/v7.3.1/mc/config.yaml |  6 +++++
 .../v7.3.1/mc/environments.yaml               | 22 ++++++++++++++++++
 .../quantumespresso/v7.3.1/mc/modules.yaml    | 23 +++++++++++++++++++
 5 files changed, 58 insertions(+)
 create mode 100644 recipes/quantumespresso/v7.3.1/mc/compilers.yaml
 create mode 100644 recipes/quantumespresso/v7.3.1/mc/config.yaml
 create mode 100644 recipes/quantumespresso/v7.3.1/mc/environments.yaml
 create mode 100644 recipes/quantumespresso/v7.3.1/mc/modules.yaml

diff --git a/config.yaml b/config.yaml
index d17ab6dc..d1cc818b 100644
--- a/config.yaml
+++ b/config.yaml
@@ -242,10 +242,12 @@ uenvs:
     "v7.3.1":
       recipes:
         gh200: v7.3.1/gh200
+        zen2: v7.3.1/mc
       deploy:
         santis: [gh200]
         todi: [gh200]
         daint: [gh200]
+        eiger: [zen2]
   sirius:
     "v7.5":
       recipes:
diff --git a/recipes/quantumespresso/v7.3.1/mc/compilers.yaml b/recipes/quantumespresso/v7.3.1/mc/compilers.yaml
new file mode 100644
index 00000000..c3bc6ac6
--- /dev/null
+++ b/recipes/quantumespresso/v7.3.1/mc/compilers.yaml
@@ -0,0 +1,5 @@
+bootstrap:
+  spec: gcc@12
+gcc:
+  specs:
+  - gcc@12
diff --git a/recipes/quantumespresso/v7.3.1/mc/config.yaml b/recipes/quantumespresso/v7.3.1/mc/config.yaml
new file mode 100644
index 00000000..d0b6f980
--- /dev/null
+++ b/recipes/quantumespresso/v7.3.1/mc/config.yaml
@@ -0,0 +1,6 @@
+name: quantumespresso
+store: /user-environment
+description: QuantumESPRESSO 7.3.1
+spack:
+  repo: https://github.com/spack/spack.git
+  commit: v0.22.2
diff --git a/recipes/quantumespresso/v7.3.1/mc/environments.yaml b/recipes/quantumespresso/v7.3.1/mc/environments.yaml
new file mode 100644
index 00000000..02ce2b59
--- /dev/null
+++ b/recipes/quantumespresso/v7.3.1/mc/environments.yaml
@@ -0,0 +1,22 @@
+nvhpc-env:
+  compiler:
+    - toolchain: gcc
+      spec: gcc@12
+  mpi:
+    spec: cray-mpich@8.1.30
+  unify: true
+  specs:
+  - quantum-espresso@7.3.1 +libxc +scalapack +openmp
+  - netlib-scalapack
+  - fftw
+  - openblas threads=openmp
+  packages:
+  - git
+  variants:
+  - +mpi
+  views:
+    default:
+      link: roots
+    develop:
+      exclude: ['quantum-espresso', 'patchelf', 'git']
+      link: roots
diff --git a/recipes/quantumespresso/v7.3.1/mc/modules.yaml b/recipes/quantumespresso/v7.3.1/mc/modules.yaml
new file mode 100644
index 00000000..623307b0
--- /dev/null
+++ b/recipes/quantumespresso/v7.3.1/mc/modules.yaml
@@ -0,0 +1,23 @@
+modules:
+  # Paths to check when creating modules for all module sets
+  prefix_inspections:
+    bin:
+      - PATH
+    lib:
+      - LD_LIBRARY_PATH
+    lib64:
+      - LD_LIBRARY_PATH
+
+  default:
+    arch_folder: false
+    # Where to install modules
+    roots:
+      tcl: /user-environment/modules
+    tcl:
+      all:
+        autoload: none
+      hash_length: 0
+      exclude_implicits: true
+      exclude: ['%gcc@7.5.0', 'gcc %gcc@7.5.0']
+      projections:
+        all: '{name}/{version}'