Fix bug in cache script

scripts/generate_mmcif_cache.py

-import argparse
-from functools import partial
-import logging
-from multiprocessing import Pool
-import os
-import sys
-import json
-sys.path.append(".") # an innocent hack to get this to run from the top level
-
-from tqdm import tqdm
-
-from openfold.data.mmcif_parsing import parse 
-
-
-def parse_file(f, args):
-    with open(os.path.join(args.mmcif_dir, f), "r") as fp:
-        mmcif_string = fp.read()
-    file_id = os.path.splitext(f)[0]
-    mmcif = parse(file_id=file_id, mmcif_string=mmcif_string)
-    if mmcif.mmcif_object is None:
-        logging.info(f"Could not parse {f}. Skipping...")
-        return {}
-    else:
-        mmcif = mmcif.mmcif_object
-
-    local_data = {}
-    local_data["release_date"] = mmcif.header["release_date"]
-    local_data["no_chains"] = len(list(mmcif.structure.get_chains()))
-
-    return {file_id: local_data}
-
-
-def main(args):
-    files = [f for f in os.listdir(args.mmcif_dir) if ".cif" in f]
-    fn = partial(parse_file, args=args)
-    data = {}
-    with Pool(processes=args.no_workers) as p:
-        with tqdm(total=len(files)) as pbar:
-            for d in p.imap_unordered(fn, files, chunksize=args.chunksize):
-                data.update(d)
-                pbar.update()
-
-    with open(args.output_path, "w") as fp:
-        fp.write(json.dumps(data, indent=4))
-
-
-if __name__ == "__main__":
-    parser = argparse.ArgumentParser()
-    parser.add_argument(
-        "mmcif_dir", type=str, help="Directory containing mmCIF files"
-    )
-    parser.add_argument(
-        "output_path", type=str, help="Path for .json output"
-    )
-    parser.add_argument(
-        "--no_workers", type=int, default=4,
-        help="Number of workers to use for parsing"
-    )
-    parser.add_argument(
-        "--chunksize", type=int, default=10,
-        help="How many files should be distributed to each worker at a time"
-    )
-
-    args = parser.parse_args()
-
-    main(args)

scripts/generate_prot_data_cache.py

@@ -33,8 +33,6 @@ def parse_file(f, args):
 
     local_data["resolution"] = mmcif.header["resolution"]
 
-    if(cluser_file)
-
     return {file_id: local_data}