Merge pull request #1 from ilyes319/patch-1

Update openmm.py
jharrymoore · Sep 27, 2022 · 5f0bdaa · 5f0bdaa
2 parents 400acc1 + b62aad0
commit 5f0bdaa
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/mace/calculators/openmm.py b/mace/calculators/openmm.py
@@ -43,7 +43,7 @@ def __init__(self, model_path, atoms_obj):
     def forward(self, positions):
         sender, receiver, unit_shifts = primitive_neighbor_list_torch(
             quantities="ijS",
-            pbc=[False, False, False],
+            pbc=(False, False, False),
             cell=self.inp_dict["cell"],
             positions=positions,
             cutoff=self.r_max,
@@ -72,4 +72,4 @@ def forward(self, positions):
         #inp_dict_this_config["shifts"] = shifts
         #inp_dict_this_config[""] = 
         res = self.model(inp_dict_this_config)
-        return (res["energy"], res["forces"])
+        return (res["energy"], res["forces"])