diff --git a/HISTORY.rst b/HISTORY.rst index 0b2a883..c0cde72 100644 --- 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 index 694ae52..915ec81 100644 --- 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()