add machine for workflow examples

chenggroup · Sep 9, 2020 · b096592 · b096592
1 parent e1a3c2f
commit b096592
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Showing 2 changed files with 13 additions and 1 deletion.
diff --git a/workflow/example/energy/energy.json b/workflow/example/energy/energy.json
@@ -2,5 +2,13 @@
   "workflow": "EnergySingleWorkChain",
   "webhook": "https://oapi.dingtalk.com/robot/send?access_token=xxx",
   "resdir": "results_json",
-  "structure": "Cu13CO.vasp"
+  "structure": "Cu13CO.vasp",
+  "metadata": {
+    "machine": {
+      "code@computer": "cp2k@aiida_test",
+      "nnode": 1,
+      "walltime": 6000,
+      "queue": "tutorial"
+    }
+  }
 }
diff --git a/workflow/example/geoopt/geoopt.yaml b/workflow/example/geoopt/geoopt.yaml
@@ -9,6 +9,10 @@ cell:
 pbc: false
 metadata:
   config: config.yaml
+  machine:
+    code@computer: cp2k@aiida_test
+    nnode: 1
+    queue: tutorial
   kind_section:
     H:
       BASIS_SET: DZVP-MOLOPT-SR-GTH