From 2af6ebacd26d460f21af25393a1033bfc5cac3ff Mon Sep 17 00:00:00 2001
From: kmlefran <kgagnon@lakeheadu.ca>
Date: Mon, 4 Dec 2023 11:21:18 -0500
Subject: [PATCH] Fix frag_label variable name

---
 .gitignore                 | 1 +
 aiida_aimall/__init__.py   | 2 +-
 aiida_aimall/workchains.py | 2 +-
 3 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/.gitignore b/.gitignore
index b539d9a..c6f82f2 100644
--- a/.gitignore
+++ b/.gitignore
@@ -13,3 +13,4 @@ build/
 dist/
 pip-wheel-metadata/
 pluginsetupsteps.ipynb
+.isort.cfg
diff --git a/aiida_aimall/__init__.py b/aiida_aimall/__init__.py
index 211f813..961b03f 100644
--- a/aiida_aimall/__init__.py
+++ b/aiida_aimall/__init__.py
@@ -4,4 +4,4 @@
 A plugin to interface AIMAll with AiiDA
 """
 
-__version__ = "0.2.0"
+__version__ = "0.2.1"
diff --git a/aiida_aimall/workchains.py b/aiida_aimall/workchains.py
index 9ec1571..81d3c00 100644
--- a/aiida_aimall/workchains.py
+++ b/aiida_aimall/workchains.py
@@ -303,7 +303,7 @@ def g16_opt(self):
         builder = GaussianCalculation.get_builder()
         builder.structure_str = self.ctx.structure
         builder.parameters = self.ctx.params_with_cm
-        builder.fragment_label = self.inputs.fragment_label
+        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}