From 0a4362bdd3c3f6d12426b38298e5080bc2f3fda0 Mon Sep 17 00:00:00 2001
From: Simon Pintarelli <1237199+simonpintarelli@users.noreply.github.com>
Date: Tue, 2 Jul 2024 13:03:42 +0200
Subject: [PATCH] deploy QE on todi (#114)

---
 config.yaml                                       |  1 +
 .../v7.3.1/gh200/environments.yaml                | 15 ++++++---------
 .../repo/packages/quantum-espresso/package.py     | 13 +++++++++++++
 3 files changed, 20 insertions(+), 9 deletions(-)

diff --git a/config.yaml b/config.yaml
index 66b1464b..2399a52b 100644
--- a/config.yaml
+++ b/config.yaml
@@ -192,6 +192,7 @@ uenvs:
         gh200: v7.3.1/gh200
       deploy:
         santis: [gh200]
+        todi: [gh200]
   sirius:
     "v7.5":
       recipes:
diff --git a/recipes/quantumespresso/v7.3.1/gh200/environments.yaml b/recipes/quantumespresso/v7.3.1/gh200/environments.yaml
index 23c9877a..4c563c3c 100644
--- a/recipes/quantumespresso/v7.3.1/gh200/environments.yaml
+++ b/recipes/quantumespresso/v7.3.1/gh200/environments.yaml
@@ -1,23 +1,20 @@
 nvhpc-env:
   compiler:
-    - toolchain: llvm
-      spec: nvhpc
     - toolchain: gcc
       spec: gcc@12
+    - toolchain: llvm
+      spec: nvhpc
   mpi:
-    spec: cray-mpich@8.1.29
+    spec: cray-mpich@8.1.29%nvhpc
     gpu: cuda
   unify: true
   specs:
-  - quantum-espresso@7.3.1 %nvhpc +libxc +cuda +nvtx +scalapack
-  - cmake%gcc
-  - fftw%gcc
-  - netlib-scalapack%gcc
+  - quantum-espresso@7.3.1 %nvhpc +libxc +cuda +nvtx +scalapack +openmp
+  - netlib-scalapack
+  - fftw%nvhpc
   - nvpl-blas threads=openmp
   - nvpl-lapack threads=openmp
   - libxc%nvhpc~cuda
-  - libxml2%gcc
-  - patchelf%gcc
   packages:
   - git
   variants:
diff --git a/recipes/quantumespresso/v7.3.1/gh200/repo/packages/quantum-espresso/package.py b/recipes/quantumespresso/v7.3.1/gh200/repo/packages/quantum-espresso/package.py
index 39e9fa7d..15e0b5a8 100644
--- a/recipes/quantumespresso/v7.3.1/gh200/repo/packages/quantum-espresso/package.py
+++ b/recipes/quantumespresso/v7.3.1/gh200/repo/packages/quantum-espresso/package.py
@@ -296,6 +296,11 @@ class QuantumEspresso(CMakePackage, Package):
 
     conflicts("@6.5:", when="+environ", msg="6.4.x is the latest QE series supported by Environ")
 
+    # 7.3 - a compile-time problem fixed in 7.3.1
+    patch_url = "https://gitlab.com/QEF/q-e/-/commit/b98ff7539e5731728d2d49ac01021a57f2594027.diff"
+    patch_checksum = "04c125d249d1f076abe04bc4de39bd3b44a41a78d6233b638a17bd96f91443d5"
+    patch(patch_url, sha256=patch_checksum, when="@=7.3+elpa build_system=cmake")
+
     # QE 7.1 fix post-processing install part 1/2
     # see: https://gitlab.com/QEF/q-e/-/merge_requests/2005
     patch_url = "https://gitlab.com/QEF/q-e/-/commit/4ca3afd4c6f27afcf3f42415a85a353a7be1bd37.diff"
@@ -467,6 +472,14 @@ def cmake_args(self):
             if spec.satisfies("@:7.1"):
                 cmake_args.append(self.define("BLA_VENDOR", "All"))
 
+        if "^nvpl-blas" in spec and "^nvpl-lapack" in spec:
+            cmake_args.append(self.define("BLAS_LIBRARIES", spec["blas"].libs.joined(";")))
+            cmake_args.append(self.define("LAPACK_LIBRARIES", spec["lapack"].libs.joined(";")))
+            # Up to q-e@7.1 set BLA_VENDOR to All to force detection of vanilla scalapack
+            if spec.satisfies("@:7.1"):
+                cmake_args.append(self.define("BLA_VENDOR", "All"))
+
+
         if plugins:
             cmake_args.append(self.define("QE_ENABLE_PLUGINS", plugins))
         return cmake_args