update for tri

ICAMS · Sep 11, 2023 · 63a4a2a · 63a4a2a
1 parent ccda67b
commit 63a4a2a
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Showing 3 changed files with 10 additions and 4 deletions.
diff --git a/calphy/phase.py b/calphy/phase.py
@@ -483,7 +483,7 @@ def run_iterative_pressure_convergence(self, lmp):
             self.fix_berendsen(lmp)
 
 
-        lmp.command("fix              2 all ave/time %d %d %d v_mlx v_mly v_mlz v_mpress file avg.dat"%(int(self.calc.md.n_every_steps),
+        lmp.command("fix              2 all ave/time %d %d %d v_mlx v_mly v_mlz v_mpress v_mvol v_mxy v_mxz v_myz file avg.dat"%(int(self.calc.md.n_every_steps),
             int(self.calc.md.n_repeat_steps), int(self.calc.md.n_every_steps*self.calc.md.n_repeat_steps)))
 
         laststd = 0.00
@@ -555,9 +555,9 @@ def run_minimal_pressure_convergence(self, lmp):
             self.fix_berendsen(lmp)
 
 
-        lmp.command("fix              2 all ave/time %d %d %d v_mlx v_mly v_mlz v_mpress file avg.dat"%(int(self.calc.md.n_every_steps),
+        lmp.command("fix              2 all ave/time %d %d %d v_mlx v_mly v_mlz v_mpress v_mvol v_mxy v_mxz v_myz file avg.dat"%(int(self.calc.md.n_every_steps),
             int(self.calc.md.n_repeat_steps), int(self.calc.md.n_every_steps*self.calc.md.n_repeat_steps)))
-        
+
         lmp.command("run              %d"%int(self.calc.md.n_small_steps))
         lmp.command("run              %d"%int(self.calc.n_equilibration_steps))
 

diff --git a/calphy/solid.py b/calphy/solid.py
@@ -226,6 +226,9 @@ def run_interactive_averaging(self):
         lmp.command("variable         mlx equal lx")
         lmp.command("variable         mly equal ly")
         lmp.command("variable         mlz equal lz")
+        lmp.command("variable         mxy equal xy")
+        lmp.command("variable         mxz equal xz")
+        lmp.command("variable         myz equal yz")
         lmp.command("variable         mpress equal press")
 
         #Run if a constrained lattice is not needed
@@ -301,6 +304,9 @@ def run_minimal_averaging(self):
         lmp.command("variable         mlx equal lx")
         lmp.command("variable         mly equal ly")
         lmp.command("variable         mlz equal lz")
+        lmp.command("variable         mxy equal xy")
+        lmp.command("variable         mxz equal xz")
+        lmp.command("variable         myz equal yz")
         lmp.command("variable         mpress equal press")
 
         #Run if a constrained lattice is not needed

diff --git a/notebooks/running_from_notebook.ipynb b/notebooks/running_from_notebook.ipynb
@@ -306,7 +306,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.9"
+   "version": "3.9.18"
   }
  },
  "nbformat": 4,