Merge pull request #41 from molssi-seamm/dev

Bugfix: Issue with initialization in subflowcharts
molssi-seamm · Dec 14, 2024 · ffa2e9c · ffa2e9c
2 parents 98c1f65 + 9857222
commit ffa2e9c
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,8 @@
 =======
 History
 =======
+2024.12.14 -- Bugfix: Issue with initialization in subflowcharts
+
 2024.10.20 -- Added the standard results for drivers
     * Added the standard results -- energy, gradients, and model -- that can be written
       to Results.json for drivers like Structure Step and Thermochemistry Step.

diff --git a/dftbplus_step/dftbplus.py b/dftbplus_step/dftbplus.py
@@ -409,6 +409,8 @@ def run(self):
         seamm.Node
             The next node object in the flowchart.
         """
+        next_node = super().run(printer)
+
         system, configuration = self.get_system_configuration(None)
         n_atoms = configuration.n_atoms
         if n_atoms == 0:
@@ -428,7 +430,6 @@ def run(self):
             note="The principle DFTB+ citation.",
         )
 
-        next_node = super().run(printer)
         # Get the first real node
         start = self.subflowchart.get_node("1")
         node = start.next()