Added check on seq length when running on GPU to catch instances wher…

…e sequnces are longer than 65535, which cannot run on CUDA.

metapredict/backend/meta_tools.py

@@ -457,3 +457,34 @@ def write_caid_format(input_dict, output_path, version):
                 current_output.write(f'{res_and_score_index+1}\t{cur_residue}\t{write_score}\t{cur_binary}\n')
 
         current_output.close()
+
+# check max length
+def exceeds_max_length(data, max_length=65535):
+    """
+    Recursively checks if a string, any element in a list, or any value in a dictionary
+    exceeds the given maximum length.
+
+    Parameters
+    ----------
+    data : str, list, dict, or any
+        The input data to check. Can be a string, list, or dictionary.
+    max_length : int, optional
+        The maximum allowed length (default is 65535 characters).
+
+    Returns
+    -------
+    bool
+        True if any string exceeds the max_length, False otherwise.
+    """
+    if isinstance(data, str):
+        # Check if the string exceeds the max length
+        return len(data) > max_length
+    elif isinstance(data, list):
+        # Check each element in the list
+        return any(exceeds_max_length(item, max_length) for item in data)
+    elif isinstance(data, dict):
+        # Check each value in the dictionary
+        return any(exceeds_max_length(value, max_length) for value in data.values())
+    else:
+        # If not a string, list, or dict, it's not something we need to check
+        return False

metapredict/backend/predictor.py

@@ -19,10 +19,11 @@
 import gc
 
 # local imports
+from metapredict.backend.meta_tools import exceeds_max_length
 from metapredict.backend.data_structures import DisorderObject as _DisorderObject
 from metapredict.backend import domain_definition as _domain_definition
 from metapredict.backend.network_parameters import metapredict_networks, pplddt_networks
-from metapredict.parameters import DEFAULT_NETWORK, DEFAULT_NETWORK_PLDDT
+from metapredict.parameters import DEFAULT_NETWORK, DEFAULT_NETWORK_PLDDT, MAX_CUDA_LENGTH
 from metapredict.backend import encode_sequence
 from metapredict.backend import architectures
 from metapredict.metapredict_exceptions import MetapredictError
@@ -560,6 +561,11 @@ def predict(inputs,
     else:
         device_string = check_device(use_device, default_device=default_to_device)
 
+    # check if using gpu, specifically cuda
+    if 'cuda' in device_string:
+        if exceeds_max_length(inputs, max_length=MAX_CUDA_LENGTH):
+            raise MetapredictError(f'The input sequence is too long to run on GPU. The max length for a sequence on a CUDA GPU is {MAX_CUDA_LENGTH}.\nPlease use CPU if you want to run sequences longer than 65535 amino acids.')
+
     # set device
     device=torch.device(device_string)
 

metapredict/parameters.py

@@ -9,3 +9,6 @@
 # set the current default network for metapredict.
 DEFAULT_NETWORK = 'V3'
 DEFAULT_NETWORK_PLDDT = 'V2'
+
+# various constraints on predictions we've run across
+MAX_CUDA_LENGTH=65535