✨ Add the SIRIUS-enabled QE code for Daint

aiidateam · Nov 9, 2023 · 634fbfe · 634fbfe
2 parents 55afb85 + bed0cc2
commit 634fbfe
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/daint.cscs.ch/gpu/codes/sirius-pw.yaml b/daint.cscs.ch/gpu/codes/sirius-pw.yaml
@@ -0,0 +1,8 @@
+---
+label: sirius-pw
+description: SIRIUS-enabled Quantum ESPRESSO v7.2 pw.x ;
+default_calc_job_plugin: quantumespresso.pw
+filepath_executable: /apps/daint/SSL/simonpi/spack-views/q-e-sirius-nlcg/.spack-env/view/bin/pw.x
+prepend_text: |-
+    module load daint-gpu
+append_text: ' '