Fix frag_label variable name

kmlefran · Dec 4, 2023 · 2af6eba · 2af6eba
1 parent 61399c5
commit 2af6eba
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Showing 3 changed files with 3 additions and 2 deletions.
diff --git 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
@@ -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
@@ -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}