now run in a subprocess

openfold/data/data_pipeline.py

@@ -21,15 +21,14 @@ import dataclasses
 from multiprocessing import cpu_count
 import tempfile
 from typing import Mapping, Optional, Sequence, Any, MutableMapping, Union
-import asyncio, multiprocessing
-import concurrent.futures
+import subprocess
 import numpy as np
 import torch
 
 from openfold.data import templates, parsers, mmcif_parsing, msa_identifiers, msa_pairing, feature_processing_multimer
 from openfold.data.templates import get_custom_template_features, empty_template_feats
 from openfold.data.tools import jackhmmer, hhblits, hhsearch, hmmsearch
-from openfold.data.tools.utils import to_date
+from openfold.data.tools.utils import to_date, NonDaemonicProcess, NonDaemonicProcessPool
 from openfold.np import residue_constants, protein
 
 
@@ -739,51 +738,21 @@ class DataPipeline:
             fp.close()
         else:
             # Now will split the following steps into multiple processes 
-            def parse_stockholm_file(alignment_dir: str, stockholm_file: str, queue: multiprocessing.Queue):
-                path = os.path.join(alignment_dir, stockholm_file)
-                file_name,_ = os.path.splitext(stockholm_file)
-                with open(path, "r") as infile:
-                    msa = parsers.parse_stockholm(infile.read())
-                    infile.close()
-                queue.put({file_name: msa})
             
-            def parse_a3m_file(alignment_dir: str, a3m_file: str,queue: multiprocessing.Queue):
-                path = os.path.join(alignment_dir, a3m_file)
-                file_name,_ = os.path.splitext(a3m_file)
-                with open(path, "r") as infile:
-                    msa = parsers.parse_a3m(infile.read())
-                    infile.close()
-                queue.put({file_name: msa})
-
-            def run_parse_all_msa_files_multiprocessing(stockholm_files: list, a3m_files: list, alignment_dir:str):
-                print(f"#### line 764 start running in multiprocessing way")
-                msa_results={}
-                processes = []
-                queue = multiprocessing.Queue()
-                for f in stockholm_files: 
-                    process = multiprocessing.Process(target = parse_stockholm_file, args=(alignment_dir, f, queue))
-                    processes.append(process)
-                    process.start()
-                for f in a3m_files:
-                    process = multiprocessing.Process(target = parse_a3m_file, args=(alignment_dir, f, queue))
-                    processes.append(process)
-                    process.start()
-                
-                for p in processes:
-                    res = queue.get()
-                    msa_results.update(res)
-                    p.join()
-                    
-                return msa_results
-                        
-            stockholm_files = [i for i in os.listdir(alignment_dir) if (i.endswith('.sto') and ("hmm_output" not in i))]
-            a3m_files = [i for i in os.listdir(alignment_dir) if i.endswith('.a3m')]
-            import time
+            # a3m_tasks = [(alignment_dir, a3m) for a3m in a3m_files]
+            # sto_tasks = [(alignment_dir, sto) for sto in stockholm_files]
+            # with NonDaemonicProcessPool(len(a3m_tasks) + len(sto_tasks)) as pool:
+            #     a3m_results = pool.starmap(parse_a3m_file, a3m_tasks)
+            #     sto_results = pool.starmap(parse_stockholm_file, sto_tasks)
+            #     msa_results = {**a3m_results, **sto_results}
+            import time, json
+            current_directory = os.path.dirname(os.path.abspath(__file__))
             start = time.time()
-            # msa_data = asyncio.run(run_parse_all_msa_files(stockholm_files, a3m_files, alignment_dir))
-            msa_data = run_parse_all_msa_files_multiprocessing(stockholm_files, a3m_files, alignment_dir)
+            cmd = f"{current_directory}/parse_msa_files.py {alignment_dir}"
+            msa_data = subprocess.check_output(['python', cmd], capture_output=True, text= True)
+            msa_data = json.load(msa_data)
             end = time.time()
-            calculate_elapse(start, end, "asynchronised version")
+            calculate_elapse(start, end, "multiprocessing version")
 
         return msa_data
 

openfold/data/parse_msa_files.py

+import os, multiprocessing, argparse, json
+from openfold.data import parsers
+def parse_stockholm_file(alignment_dir: str, stockholm_file: str, queue: multiprocessing.Queue):
+                 path = os.path.join(alignment_dir, stockholm_file)
+                 file_name,_ = os.path.splitext(stockholm_file)
+                 with open(path, "r") as infile:
+                     msa = parsers.parse_stockholm(infile.read())
+                     infile.close()
+                 queue.put({file_name: msa})
+
+def parse_a3m_file(alignment_dir: str, a3m_file: str,queue: multiprocessing.Queue):
+    path = os.path.join(alignment_dir, a3m_file)
+    file_name,_ = os.path.splitext(a3m_file)
+    with open(path, "r") as infile:
+        msa = parsers.parse_a3m(infile.read())
+        infile.close()
+    queue.put({file_name: msa})
+
+def run_parse_all_msa_files_multiprocessing(stockholm_files: list, a3m_files: list, alignment_dir:str):
+    print(f"#### line 764 start running in multiprocessing way")
+    msa_results={}
+    processes = []
+    queue = multiprocessing.Queue()
+    for f in stockholm_files: 
+        process = multiprocessing.Process(target = parse_stockholm_file, args=(alignment_dir, f, queue))
+        process.deamon = False
+        processes.append(process)
+        process.start()
+    for f in a3m_files:
+        process = multiprocessing.Process(target = parse_a3m_file, args=(alignment_dir, f, queue))
+        process.daemon = False  
+        processes.append(process)
+        process.start()
+    
+    for p in processes:
+        res = queue.get()
+        msa_results.update(res)
+        p.join()
+
+def main(alignment_dir):  
+    parser = argparse.ArgumentParser(description='Process msa files in parallel')
+    parser.add_argument('alignment_dir', metavar='N', type=int, nargs='+',
+                    help='an integer for the accumulator')
+    args = parser.parse_args()
+    stockholm_files = [i for i in os.listdir(alignment_dir) if (i.endswith('.sto') and ("hmm_output" not in i))]
+    a3m_files = [i for i in os.listdir(alignment_dir) if i.endswith('.a3m')]
+    msa_data = run_parse_all_msa_files_multiprocessing(stockholm_files, a3m_files, alignment_dir)
+    return json.dumps(msa_data)
+
+if __name__ == "__main__":
+    main()
\ No newline at end of file