fix AtomsBatch save structures bug

learningmatter-mit · Dec 13, 2023 · b50975d · b50975d
1 parent bc29b9e
commit b50975d
Show file tree

Hide file tree

Showing 2 changed files with 6 additions and 2 deletions.
diff --git a/mcmc/energy.py b/mcmc/energy.py
@@ -239,7 +239,7 @@ def slab_energy(slab, relax=False, update_neighbors=True, **kwargs):
                 energy = ENERGY_THRESHOLD
                 # energy = np.sign(energy) * UNRELAXED_ENERGY_THRESHOLD
 
-                return energy, energy_std, max_force, force_std
+                return energy, energy_std, max_force, force_std, 0.0
 
         logger.debug(f"performing relaxation")
         slab, energy = optimize_slab(slab, **kwargs)

diff --git a/mcmc/mcmc.py b/mcmc/mcmc.py
@@ -441,14 +441,18 @@ def save_structures(self, i: int = 0, **kwargs):
             energy_std = 0
             force_std = 0
         else:
-            energy, energy_std, _, force_std, _ = slab_energy(
+            results = slab_energy(
                 self.slab,
                 relax=self.relax,
                 folder_name=self.run_folder,
                 iter=i + 1,
                 save=True,
                 **self.kwargs,
             )
+            energy = results[0]
+            energy_std = results[1]
+            force_std = results[3]
+
         if type(self.slab) is AtomsBatch:
             logger.info(
                 f"current energy is {self.curr_energy}, calculated energy is {energy}"