diffusivity-step 2026.3.15__tar.gz → 2026.3.26__tar.gz

{diffusivity_step-2026.3.15 → diffusivity_step-2026.3.26}/HISTORY.rst

@@ -1,6 +1,11 @@
 =======
 History
 =======
+2026.3.26 -- Bugfix: Corrected handling of viscosity <= 0.0
+    * Ignore the hydrostatic correction if the given viscosity is less than or equal
+      to 0. This allows a flowchart to work more simply whether the viscosity os know or
+      not.
+
 2026.3.15 -- Fixed an error with MLFFs and protected the viscosity correction.
     * Fixed and error with the name of the MLFF, which caused the code to crash after
       printing the results but before ending.

{diffusivity_step-2026.3.15 → diffusivity_step-2026.3.26}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: diffusivity_step
-Version: 2026.3.15
+Version: 2026.3.26
 Summary: A SEAMM plug-in for Diffusivity
 Home-page: https://github.com/molssi-seamm/diffusivity_step
 Author: Paul Saxe
@@ -103,6 +103,11 @@ award CHE-2136142.
 =======
 History
 =======
+2026.3.26 -- Bugfix: Corrected handling of viscosity <= 0.0
+    * Ignore the hydrostatic correction if the given viscosity is less than or equal
+      to 0. This allows a flowchart to work more simply whether the viscosity os know or
+      not.
+
 2026.3.15 -- Fixed an error with MLFFs and protected the viscosity correction.
     * Fixed and error with the name of the MLFF, which caused the code to crash after
       printing the results but before ending.

{diffusivity_step-2026.3.15 → diffusivity_step-2026.3.26}/diffusivity_step/_version.py

@@ -8,11 +8,11 @@ import json
 
 version_json = '''
 {
- "date": "2026-03-15T18:24:44-0400",
+ "date": "2026-03-26T16:34:55-0400",
  "dirty": false,
  "error": null,
- "full-revisionid": "a833d1775d0dde75683d81f4dd5734b094a0ab2a",
- "version": "2026.3.15"
+ "full-revisionid": "c1323930ff2d5200be364ea83294d42f3d571175",
+ "version": "2026.3.26"
 }
 '''  # END VERSION_JSON
 

{diffusivity_step-2026.3.15 → diffusivity_step-2026.3.26}/diffusivity_step/diffusivity.py

@@ -1027,7 +1027,7 @@ class Diffusivity(seamm.Node):
 
         # If requested, calculate the Yeh-Hummer correction for cell size
         correction = None
-        if P["hydrodynamic correction"]:
+        if P["hydrodynamic correction"] and P["viscosity"] > 0:
             if "T" in self._state_vars:
                 T = self._state["T"][-1]
                 if "a" in self._state_vars:
@@ -1164,12 +1164,19 @@ class Diffusivity(seamm.Node):
             )
 
         correction = P["hydrodynamic correction"]
+        viscosity = P["viscosity"]
+        if not self.is_expr(viscosity):
+            try:
+                if viscosity.magnitude <= 0:
+                    correction = "no"
+            except Exception:
+                pass
 
         if isinstance(correction, str) and self.is_expr(correction):
             text += (
                 f" The expression '{correction}' will determine whether to use the "
                 "Yeh-Hummer hydrodynamic correction for the finite cell size using "
-                f"a viscosity of {P['viscosity']}."
+                f"a viscosity of {viscosity}."
             )
         else:
             if isinstance(correction, str):
@@ -1178,7 +1185,7 @@ class Diffusivity(seamm.Node):
                 text += (
                     " The calculated diffusivity will be corrected for the finite cell "
                     "size using the Yeh-Hummer hydrodynamic correction using "
-                    f"a viscosity of {P['viscosity']}."
+                    f"a viscosity of {viscosity}."
                 )
 
         text += "\n\n"

{diffusivity_step-2026.3.15 → diffusivity_step-2026.3.26}/diffusivity_step.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: diffusivity_step
-Version: 2026.3.15
+Version: 2026.3.26
 Summary: A SEAMM plug-in for Diffusivity
 Home-page: https://github.com/molssi-seamm/diffusivity_step
 Author: Paul Saxe
@@ -103,6 +103,11 @@ award CHE-2136142.
 =======
 History
 =======
+2026.3.26 -- Bugfix: Corrected handling of viscosity <= 0.0
+    * Ignore the hydrostatic correction if the given viscosity is less than or equal
+      to 0. This allows a flowchart to work more simply whether the viscosity os know or
+      not.
+
 2026.3.15 -- Fixed an error with MLFFs and protected the viscosity correction.
     * Fixed and error with the name of the MLFF, which caused the code to crash after
       printing the results but before ending.