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Add resources
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kmlefran committed Feb 27, 2024
1 parent b247aa0 commit 945decb
Showing 2 changed files with 2 additions and 1 deletion.
2 changes: 1 addition & 1 deletion aiida_aimall/__init__.py
Original file line number Diff line number Diff line change
@@ -4,4 +4,4 @@
A plugin to interface AIMAll with AiiDA
"""

__version__ = "0.6.7"
__version__ = "0.6.8"
1 change: 1 addition & 0 deletions aiida_aimall/workchains.py
Original file line number Diff line number Diff line change
@@ -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")

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