fix

openfold/data/data_modules.py

@@ -24,11 +24,11 @@ from openfold.utils.tensor_utils import tensor_tree_map, dict_multimap
 class OpenFoldSingleDataset(torch.utils.data.Dataset):
     def __init__(self,
         data_dir: str,
-        chain_data_cache_path: str,
         alignment_dir: str, 
         template_mmcif_dir: str,
         max_template_date: str,
         config: mlc.ConfigDict,
+        chain_data_cache_path: Optional[str] = None,
         kalign_binary_path: str = '/usr/bin/kalign',
         max_template_hits: int = 4,
         obsolete_pdbs_file_path: Optional[str] = None,
@@ -82,9 +82,11 @@ class OpenFoldSingleDataset(torch.utils.data.Dataset):
         super(OpenFoldSingleDataset, self).__init__()
         self.data_dir = data_dir
 
-        with open(chain_data_cache_path, "r") as fp:
-            self.chain_data_cache = json.load(fp)
-        assert isinstance(self.chain_data_cache, dict)
+        self.chain_data_cache = None
+        if chain_data_cache_path is not None:
+            with open(chain_data_cache_path, "r") as fp:
+                self.chain_data_cache = json.load(fp)
+            assert isinstance(self.chain_data_cache, dict)
 
         self.alignment_dir = alignment_dir
         self.config = config
@@ -617,6 +619,7 @@ class OpenFoldDataModule(pl.LightningDataModule):
         if(self.training_mode):
             train_dataset = dataset_gen(
                 data_dir=self.train_data_dir,
+                chain_data_cache_path=self.train_chain_data_cache_path,
                 alignment_dir=self.train_alignment_dir,
                 filter_path=self.train_filter_path,
                 max_template_hits=self.config.train.max_template_hits,
@@ -631,6 +634,7 @@ class OpenFoldDataModule(pl.LightningDataModule):
             if(self.distillation_data_dir is not None):
                 distillation_dataset = dataset_gen(
                     data_dir=self.distillation_data_dir,
+                    chain_data_cache_path=self.distillation_chain_data_cache_path,
                     alignment_dir=self.distillation_alignment_dir,
                     filter_path=self.distillation_filter_path,
                     max_template_hits=self.config.train.max_template_hits,