VASP: Add reframe config (#175)

* add reframe file * use alps-cluster-config provided nvpl packages
eth-cscs · Jan 24, 2025 · 27f7723 · 27f7723
1 parent 5a8ed6f
commit 27f7723
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diff --git a/recipes/vasp/v6.4.3/gh200/extra/reframe.yaml b/recipes/vasp/v6.4.3/gh200/extra/reframe.yaml
@@ -0,0 +1,32 @@
+run:
+  features:
+    - vasp
+    - cuda
+    - mpi
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - vasp
+develop:
+  features:
+    - vasp-dev
+    - cuda
+    - mpi
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - develop
+modules:
+  features:
+    - cuda
+    - mpi
+    - vasp-dev
+  cc: mpicc
+  cxx: mpic++
+  ftn: mpifort
+  views:
+    - modules
+  activation:
+    - module load cmake cray-mpich cuda fftw gcc hdf5 netlib-scalapack ninja nvhpc nvpl-blas nvpl-lapack wannier90
diff --git a/recipes/vasp/v6.4.3/gh200/modules.yaml b/recipes/vasp/v6.4.3/gh200/modules.yaml
@@ -18,7 +18,7 @@ modules:
         autoload: none
       hash_length: 0
       exclude_implicits: true
-      include: ['[email protected]%[email protected]', '[email protected]%[email protected]', '%nvhpc', 'cmake', 'ninja']
+      include: ['[email protected]%[email protected]', 'nvhpc', '%nvhpc', 'cmake', 'ninja']
       exclude: ['%gcc']
       projections:
         all: '{name}/{version}'
diff --git a/recipes/vasp/v6.4.3/gh200/repo/packages/nvpl-blas/package.py b/recipes/vasp/v6.4.3/gh200/repo/packages/nvpl-blas/package.py
diff --git a/recipes/vasp/v6.4.3/gh200/repo/packages/nvpl-lapack/package.py b/recipes/vasp/v6.4.3/gh200/repo/packages/nvpl-lapack/package.py