Choose more nodes g16opt

kmlefran · Dec 6, 2023 · 13100c5 · 13100c5
1 parent e0ce8e2
commit 13100c5
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diff --git a/aiida_aimall/__init__.py b/aiida_aimall/__init__.py
@@ -4,4 +4,4 @@
 A plugin to interface AIMAll with AiiDA
 """
 
-__version__ = "0.2.20"
+__version__ = "0.2.21"
diff --git a/aiida_aimall/workchains.py b/aiida_aimall/workchains.py
@@ -320,7 +320,7 @@ def g16_opt(self):
         builder.fragment_label = self.inputs.frag_label
         builder.code = self.inputs.g16_code
         builder.wfxgroup = self.inputs.wfxgroup
-        builder.metadata.options.resources = {"num_machines": 1, "tot_num_mpiprocs": 1}
+        builder.metadata.options.resources = {"num_machines": 1, "tot_num_mpiprocs": 4}
         builder.metadata.options.max_memory_kb = 384000
         builder.metadata.options.max_wallclock_seconds = 604800
         process_node = self.submit(builder)