now used asynchronised version in parse_msa_data

openfold/data/data_pipeline.py

@@ -21,7 +21,7 @@ import dataclasses
 from multiprocessing import cpu_count
 import tempfile
 from typing import Mapping, Optional, Sequence, Any, MutableMapping, Union
-
+import asyncio
 import numpy as np
 import torch
 
@@ -737,30 +737,37 @@ class DataPipeline:
 
             fp.close()
         else:
-            for f in os.listdir(alignment_dir):
-                path = os.path.join(alignment_dir, f)
-                filename, ext = os.path.splitext(f)
-
-                if(ext == ".a3m"):
+            # Now will split the following steps into multiple processes 
+            async def parse_stockholm_file(alignment_dir: str, stockholm_file: str):
+                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()
+                return {file_name: msa}
+            
+            async def parse_a3m_file(alignment_dir: str, a3m_file: str):
+                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()
+                return {file_name: msa}
+
+            async def run_parse_all_msa_files(stockholm_files: list, a3m_files: list, alignment_dir:str):
+                all_tasks = [asyncio.create_task(parse_stockholm_file(alignment_dir, sto)) for sto in stockholm_files]
+                all_tasks += [asyncio.create_task(parse_a3m_file(alignment_dir, a3m)) for a3m in a3m_files]
+                results = await asyncio.gather(*all_tasks)
+                return 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
             start = time.time()
-                    with open(path, "r") as fp:
-                        msa = parsers.parse_a3m(fp.read())
+            msa_results = asyncio.run(run_parse_all_msa_files(stockholm_files, a3m_files, alignment_dir))
             end = time.time()
-                    calculate_elapse(start, end, "parser.parse_a3m")
-                elif(ext == ".sto" and not "hmm_output" == filename):
-                    import time
-                    start = time.time()
-                    with open(path, "r") as fp:
-                        msa = parsers.parse_stockholm(
-                            fp.read()
-                        )
-                    end = time.time()
-                    calculate_elapse(start, end, "parsers.parse_stockholm")
-                else:
-                    continue
-
-                msa_data[f] = msa
+            calculate_elapse(start, end, "asynchronised version")
+            for i in msa_results:
+                msa_data.update({k:v for k,v in i.items()})
 
         return msa_data