From d79e26cc77cbdd7ca8632c28f988210855da8f71 Mon Sep 17 00:00:00 2001 From: kmlefran Date: Fri, 14 Jun 2024 14:43:25 -0400 Subject: [PATCH] Minor bug in AIMReorWorkchain --- aiida_aimall/__init__.py | 2 +- aiida_aimall/workchains.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/aiida_aimall/__init__.py b/aiida_aimall/__init__.py index 984cfb5..c7aee19 100644 --- a/aiida_aimall/__init__.py +++ b/aiida_aimall/__init__.py @@ -4,4 +4,4 @@ A plugin to interface AIMAll with AiiDA """ -__version__ = "0.7.2" +__version__ = "0.7.3" diff --git a/aiida_aimall/workchains.py b/aiida_aimall/workchains.py index f52a92c..b2aa57e 100644 --- a/aiida_aimall/workchains.py +++ b/aiida_aimall/workchains.py @@ -666,7 +666,7 @@ def dict_to_struct_reor(self): struct_str = dict_to_structure(self.ctx.rot_struct_dict) struct_str.store() if "reor_group" in self.inputs: - reor_struct_group = load_group(self.inputs.reor_group) + reor_struct_group = load_group(self.inputs.reor_group.value) reor_struct_group.add_nodes(struct_str) if "frag_label" in self.inputs: struct_extras = EntityExtras(struct_str)