Merge pull request #1 from molssi-seamm/dev

Updated for new task handling

HISTORY.rst

@@ -1,7 +1,10 @@
 =======
 History
 =======
-
+2024.5.26 -- Updated for new task handling
+    * The new handling of running tasks such as LAMMPS required a small change in the
+      code.
+
 2023.9.5 -- Changed default to using only MSD
     * The Helfand moments approach seems give incorrect results if the sampling time is
       too long. It is not dramatic, but gives increasingly incorrect results as the

diffusivity_step/diffusivity.py

@@ -508,7 +508,7 @@ def analyze(self, indent="", P=None, style="full", run=None, **kwargs):
             )
             length = len(tmp.splitlines()[0])
             text += "\n"
-            text += f"Diffusion Coefficients (* {self._scale:.1e})".center(length)
+            text += f"Diffusion Coefficients (* {self._scale:.1e} m^2/s)".center(length)
             text += "\n"
             text += tmp
             text += "\n"
@@ -588,6 +588,9 @@ def description_text(self, P=None, short=False):
             # The subflowchart
             self.subflowchart.root_directory = self.flowchart.root_directory
 
+            # Make sure that the subflowchart has the executor
+            self.subflowchart.executor = self.flowchart.executor
+
             # Get the first real node
             node = self.subflowchart.get_node("1").next()