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Bugfix: error if used in a loop and previous directories deleted.
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* 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.
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paulsaxe committed Oct 15, 2024
1 parent 03ccbc5 commit 6708be4
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Showing 2 changed files with 6 additions and 2 deletions.
4 changes: 4 additions & 0 deletions HISTORY.rst
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@@ -1,6 +1,10 @@
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History
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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.

2024.8.21 -- Bugfix for PM7-TS and optimization, GUI clean up for CI calculations.
* Calculations using PM7-TS do not write information to the AUX file, so added code to
get the energy from the output file.
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4 changes: 2 additions & 2 deletions mopac_step/mopac.py
Original file line number Diff line number Diff line change
Expand Up @@ -98,6 +98,8 @@ def run(self, printer=printer):
directory = Path(self.directory)
directory.mkdir(parents=True, exist_ok=True)

next_node = super().run(printer)

system, configuration = self.get_system_configuration(None)
n_atoms = configuration.n_atoms
if n_atoms == 0:
Expand Down Expand Up @@ -178,8 +180,6 @@ def run(self, printer=printer):
# Work through the subflowchart to find out what to do.
self.subflowchart.root_directory = self.flowchart.root_directory

next_node = super().run(printer)

# Get the first real node
node = self.subflowchart.get_node("1").next()

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