Merge pull request #103 from wcwitt/develop

hopefully limit unnecessary memory use.
ACEsuit · Apr 20, 2023 · 963903f · 963903f
2 parents 7842847 + 2f891cf
commit 963903f
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/mace/calculators/lammps_mace.py b/mace/calculators/lammps_mace.py
@@ -15,6 +15,8 @@ def __init__(self, model):
         self.register_buffer("atomic_numbers", model.atomic_numbers)
         self.register_buffer("r_max", model.r_max)
         self.register_buffer("num_interactions", model.num_interactions)
+        for param in self.model.parameters():
+            param.requires_grad = False
 
     def forward(
         self,