Merge pull request #6 from molssi-seamm/dev

Bugfix: error if used in a loop and previous directories deleted.
molssi-seamm · Oct 15, 2024 · 08e9f7b · 08e9f7b
2 parents cccfacf + cf61f17
commit 08e9f7b
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.10.15 -- Bugfix: error if used in a loop and previous directories deleted.
+   * The code crashed if called with a loop in the flowchart, and the last directory of
+     a previous loop iteration was deleted before running the next iteration.
+
 2024.5.12.1 -- Fixed problem with commandline in Docker
     * There was a problem in the commandline for running TorchANI in a Docker container.
 

diff --git a/torchani_step/torchani.py b/torchani_step/torchani.py
@@ -209,15 +209,15 @@ def run(self):
         directory = Path(self.directory)
         directory.mkdir(parents=True, exist_ok=True)
 
+        next_node = super().run(printer)
+
         # Print our header to the main output
         printer.important(self.header)
         printer.important("")
 
         # Access the options and find the executable
         seamm_options = self.global_options
 
-        next_node = super().run(printer)
-
         # Get the first real node
         node1 = self.subflowchart.get_node("1").next()