diff --git a/aiida_aimall/__init__.py b/aiida_aimall/__init__.py index 4cb5f7c..4714255 100644 --- a/aiida_aimall/__init__.py +++ b/aiida_aimall/__init__.py @@ -4,4 +4,4 @@ A plugin to interface AIMAll with AiiDA """ -__version__ = "0.6.7" +__version__ = "0.6.8" diff --git a/aiida_aimall/workchains.py b/aiida_aimall/workchains.py index 8a693d4..945edbf 100644 --- a/aiida_aimall/workchains.py +++ b/aiida_aimall/workchains.py @@ -525,6 +525,7 @@ def aim(self): # if "frag_label" in self.inputs: # builder.frag_label = self.inputs.frag_label builder.metadata.options.parser_name = "aimall.group" + builder.metadata.options.resources = {"num_machines": 1, "tot_num_mpiprocs": 2} num_atoms = len( self.ctx.prereor_aim.get_outgoing() .get_node_by_label("rotated_structure")