Merge branch 'main' of github.com:aqlaboratory/openfold into main

openfold/utils/rigid_utils.py

@@ -96,6 +96,7 @@ def identity_rot_mats(
     )
     rots = rots.view(*((1,) * len(batch_dims)), 3, 3)
     rots = rots.expand(*batch_dims, -1, -1)
+    rots = rots.contiguous()
 
     return rots
 

run_pretrained_openfold.py

@@ -109,8 +109,9 @@ def round_up_seqlen(seqlen):
 
 def run_model(model, batch, tag, args):
     with torch.no_grad(): 
-        # Disable templates if there aren't any in the batch
-        model.config.template.enabled = model.config.template.enabled and any([
+        # Temporarily disable templates if there aren't any in the batch
+        template_enabled = model.config.template.enabled
+        model.config.template.enabled = template_enabled and any([
             "template_" in k for k in batch
         ])
 
@@ -120,6 +121,8 @@ def run_model(model, batch, tag, args):
         inference_time = time.perf_counter() - t
         logger.info(f"Inference time: {inference_time}")
    
+        model.config.template.enabled = template_enabled
+
     return out