0.1.9 minor bugfix

senseppi/commands/predict.py

@@ -3,7 +3,6 @@ import pytorch_lightning as pl
 from itertools import permutations, product
 import numpy as np
 import pandas as pd
-import logging
 import pathlib
 import argparse
 from ..dataset import PairSequenceData
@@ -97,11 +96,7 @@ def main(params):
 
     compute_embeddings(params)
 
-    # WARNING: due to some internal issues of pytorch, the mps backend is temporarily disabled
-    if params.device == 'mps':
-        logging.warning('WARNING: due to some internal issues of torch, the mps backend is temporarily disabled.'
-                        'The cpu backend will be used instead.')
-        params.device = 'cpu'
+    block_mps(params)
 
     logging.info('Predicting...')
     preds = predict(params)
@@ -116,8 +111,8 @@ def main(params):
 
 
 if __name__ == '__main__':
-    parser = argparse.ArgumentParser()
-    parser = add_args(parser)
-    params = parser.parse_args()
+    pred_parser = argparse.ArgumentParser()
+    pred_parser = add_args(pred_parser)
+    pred_params = pred_parser.parse_args()
 
-    main(params)
+    main(pred_params)

senseppi/commands/test.py

 from torch.utils.data import DataLoader
 import pytorch_lightning as pl
 import pandas as pd
-import logging
 import pathlib
 import argparse
 from ..dataset import PairSequenceData
@@ -72,11 +71,7 @@ def main(params):
 
     compute_embeddings(params)
 
-    # WARNING: due to some internal issues of pytorch, the mps backend is temporarily disabled
-    if params.device == 'mps':
-        logging.warning('WARNING: due to some internal issues of torch, the mps backend is temporarily disabled.'
-                        'The cpu backend will be used instead.')
-        params.device = 'cpu'
+    block_mps(params)
 
     logging.info('Evaluating...')
     test_metrics = test(params)[0]
@@ -87,7 +82,7 @@ def main(params):
 
 if __name__ == '__main__':
     test_parser = argparse.ArgumentParser()
-    parser = add_args(test_parser)
-    params = test_parser.parse_args()
+    test_parser = add_args(test_parser)
+    test_params = test_parser.parse_args()
 
-    main(params)
+    main(test_params)

senseppi/commands/train.py

@@ -2,8 +2,7 @@ import pytorch_lightning as pl
 from pytorch_lightning.callbacks import ModelCheckpoint
 import pathlib
 import argparse
-import logging
-from ..utils import add_general_args
+from ..utils import *
 from ..model import SensePPIModel
 from ..dataset import PairSequenceData
 from ..esm2_model import add_esm_args, compute_embeddings
@@ -15,11 +14,7 @@ def main(params):
 
     compute_embeddings(params)
 
-    # WARNING: due to some internal issues of pytorch, the mps backend is temporarily disabled
-    if params.device == 'mps':
-        logging.warning('WARNING: due to some internal issues of torch, the mps backend is temporarily disabled.'
-                        'The cpu backend will be used instead.')
-        params.device = 'cpu'
+    block_mps(params)
 
     dataset = PairSequenceData(emb_dir=params.output_dir_esm, actions_file=params.pairs_file,
                                max_len=params.max_len, labels=True)
@@ -80,8 +75,8 @@ def add_args(parser):
 
 
 if __name__ == '__main__':
-    parser = argparse.ArgumentParser()
-    parser = add_args(parser)
-    params = parser.parse_args()
+    train_parser = argparse.ArgumentParser()
+    train_parser = add_args(train_parser)
+    train_params = train_parser.parse_args()
 
-    main(params)
\ No newline at end of file
+    main(train_params)
\ No newline at end of file

senseppi/network_utils.py

@@ -15,18 +15,13 @@ import shutil
 DOWNLOAD_LINK_STRING = "https://stringdb-downloads.org/download/"
 
 
-def generate_pairs_string(fasta_file, output_file, with_self=False, delete_proteins=None):
+def generate_pairs_string(fasta_file, output_file, delete_proteins=None):
     ids = []
     for record in SeqIO.parse(fasta_file, "fasta"):
         ids.append(record.id)
 
-    if with_self:
-        all_pairs = [p for p in product(ids, repeat=2)]
-    else:
-        all_pairs = [p for p in permutations(ids, 2)]
-
     pairs = []
-    for p in all_pairs:
+    for p in [p for p in permutations(ids, 2)]:
         if (p[1], p[0]) not in pairs and (p[0], p[1]) not in pairs:
             pairs.append(p)
 

senseppi/utils.py

@@ -2,6 +2,7 @@ from Bio import SeqIO
 import os
 from senseppi import __version__
 import torch
+import logging
 
 
 def add_general_args(parser):
@@ -29,6 +30,18 @@ def determine_device():
     return device
 
 
+def block_mps(params):
+    # WARNING: due to some internal issues of pytorch, the mps backend is temporarily disabled
+    if hasattr(params, 'device'):
+        if params.device == 'mps':
+            logging.warning('WARNING: due to some internal issues of torch, the mps backend is temporarily disabled.'
+                            'The cpu backend will be used instead.')
+            if torch.cuda.is_available():
+                params.device = 'gpu'
+            else:
+                params.device = 'cpu'
+
+
 def process_string_fasta(fasta_file, min_len, max_len):
     with open('file.tmp', 'w') as f:
         for record in SeqIO.parse(fasta_file, "fasta"):