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FAIR-Chem · Aug 15, 2024 · c7debdb · c7debdb
1 parent 8768dbb
commit c7debdb
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Showing 2 changed files with 1 addition and 8 deletions.
diff --git a/src/fairchem/core/common/relaxation/optimizers/lbfgs_torch.py b/src/fairchem/core/common/relaxation/optimizers/lbfgs_torch.py
@@ -186,9 +186,6 @@ def step(self, iteration: int) -> None:
         p = -z
         dr = self.determine_step(p)
 
-        # if dr[self.optimizable.update_mask[self.optimizable.batch_indices]].isnan().any():
-        #     breakpoint()
-
         if torch.abs(dr).max() < 1e-7:
             # Same configuration again (maybe a restart):
             return

diff --git a/tests/core/common/conftest.py b/tests/core/common/conftest.py
@@ -11,13 +11,9 @@
 @pytest.fixture(scope="session")
 def calculator(tmp_path_factory):
     dir = tmp_path_factory.mktemp("checkpoints")
-    calc = OCPCalculator(
+    return OCPCalculator(
         model_name="EquiformerV2-31M-S2EF-OC20-All+MD", local_cache=dir, seed=0
     )
-    # TODO debug this
-    # removing amp so that we always get float32 predictions
-    calc.trainer.scaler = None
-    return calc
 
 
 @pytest.fixture()