From 36e7686f56d3eceba9698cb2e56c946598a349c4 Mon Sep 17 00:00:00 2001 From: kmlefran Date: Mon, 4 Dec 2023 12:02:35 -0500 Subject: [PATCH] Fix add_node typo --- 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 10ae1fe..8d7f4b8 100644 --- a/aiida_aimall/__init__.py +++ b/aiida_aimall/__init__.py @@ -4,4 +4,4 @@ A plugin to interface AIMAll with AiiDA """ -__version__ = "0.2.5" +__version__ = "0.2.6" diff --git a/aiida_aimall/workchains.py b/aiida_aimall/workchains.py index 2dfa564..b131747 100644 --- a/aiida_aimall/workchains.py +++ b/aiida_aimall/workchains.py @@ -371,7 +371,7 @@ def dict_to_struct_reor(self): struct_dict = dict_to_structure(self.ctx.rot_struct_dict) reor_struct_group = load_group("reor_structs") struct_dict.store() - reor_struct_group.add_node(struct_dict) + reor_struct_group.add_nodes(struct_dict) struct_extras = EntityExtras(struct_dict) struct_extras.set("smiles", self.frag_label.value) self.ctx.rot_structure = struct_dict