PressureDependenceJob.draw(output_directory) now takes optional filename_stem argument.

Instead of it always being called network.pdf you can now change what it's called.
Default is still network.pdf, and argument order is preserved if you call as ordered arguments,
for backwards compatibility. 

This new feature is used when saving the diagram in the case of an InvalidMicrocanonicalRateError

Author: rwest

arkane/pdep.py

@@ -618,14 +618,18 @@ def plot(self, output_directory):
                 plt.savefig(os.path.join(output_directory, 'plots', 'kinetics_{0:d}.pdf'.format(count)))
                 plt.close()
 
-    def draw(self, output_directory, file_format='pdf'):
+    def draw(self, output_directory, file_format='pdf', filename_stem='network'):
         """
         Generate a PDF drawing of the pressure-dependent reaction network.
         This requires that Cairo and its Python wrapper be available; if not,
         the drawing is not generated.
 
         You may also generate different formats of drawings, by changing format to
         one of the following: `pdf`, `svg`, `png`.
+
+        The default filename stem is 'network', which will result in a file
+        named 'network.pdf' in the specified output directory. You can change
+        this by passing a different `filename_stem` argument.
         """
 
         # Skip this step if cairo is not installed
@@ -639,7 +643,7 @@ def draw(self, output_directory, file_format='pdf'):
 
         from rmgpy.pdep.draw import NetworkDrawer
 
-        path = os.path.join(output_directory, 'network.' + file_format)
+        path = os.path.join(output_directory, f'{filename_stem}.{file_format}')
 
         NetworkDrawer().draw(self.network, file_format=file_format, path=path)
 

rmgpy/rmg/pdep.py

@@ -880,7 +880,7 @@ def update(self, reaction_model, pdep_settings, requires_rms=False):
             K = self.calculate_rate_coefficients(Tlist, Plist, method)
         except InvalidMicrocanonicalRateError:
             if output_directory:
-                job.draw(output_directory, file_format='pdf')
+                job.draw(output_directory, filename_stem=f'network{self.index:d}_{len(self.isomers)}', file_format='pdf')
                 logging.info(f"Network {self.index} has been drawn and saved as a pdf in {output_directory}.")
             raise