Use better function name and re-use fairchem_root function

src/fairchem/applications/AdsorbML/adsorbml/2023_neurips_challenge/challenge_eval.py

@@ -167,7 +167,7 @@ def main():
         not Path(__file__).with_name("oc20dense_val_targets.pkl").exists()
         or not Path(__file__).with_name("ml_relaxed_dft_targets.pkl").exists()
     ):
-        download_large_files.main("adsorbml")
+        download_large_files.download_file_group("adsorbml")
     targets = pickle.load(
         open(Path(__file__).with_name("oc20dense_val_targets.pkl"), "rb")
     )

src/fairchem/core/scripts/download_large_files.py

@@ -4,7 +4,8 @@
 from pathlib import Path
 from urllib.request import urlretrieve
 
-FAIRCHEM_ROOT = Path(__file__).parents[4]
+from fairchem.core.common.tutorial_utils import fairchem_root
+
 S3_ROOT = "https://dl.fbaipublicfiles.com/opencatalystproject/data/large_files/"
 
 FILE_GROUPS = {
@@ -51,7 +52,7 @@ def parse_args():
     return parser.parse_args()
 
 
-def main(file_group):
+def download_file_group(file_group):
     if file_group in FILE_GROUPS:
         files_to_download = FILE_GROUPS[file_group]
     elif file_group == "ALL":
@@ -61,11 +62,15 @@ def main(file_group):
             f'Requested file group {file_group} not recognized. Please select one of {["ALL", *list(FILE_GROUPS)]}'
         )
 
+    fc_root = fairchem_root().parents[1]
     for file in files_to_download:
-        print(f"Downloading {file}...")
-        urlretrieve(S3_ROOT + file.name, FAIRCHEM_ROOT / file)
+        if not (fc_root / file).exists():
+            print(f"Downloading {file}...")
+            urlretrieve(S3_ROOT + file.name, fc_root / file)
+        else:
+            print(f"{file} already exists")
 
 
 if __name__ == "__main__":
     args = parse_args()
-    main(args.file_group)
+    download_file_group(args.file_group)

src/fairchem/data/oc/core/bulk.py

@@ -54,7 +54,7 @@ def __init__(
         else:
             if bulk_db is None:
                 if bulk_db_path == BULK_PKL_PATH and not os.path.exists(BULK_PKL_PATH):
-                    download_large_files.main("oc")
+                    download_large_files.download_file_group("oc")
                 with open(bulk_db_path, "rb") as fp:
                     bulk_db = pickle.load(fp)
 

src/fairchem/data/oc/databases/update.py

@@ -47,7 +47,7 @@ def update_pkls():
         pickle.dump(data, fp)
 
     if not Path("oc/databases/pkls/bulks.pkl").exists():
-        download_large_files.main("oc")
+        download_large_files.download_file_group("oc")
     with open(
         "oc/databases/pkls/bulks.pkl",
         "rb",

src/fairchem/data/odac/promising_mof/promising_mof_energies/energy.py

@@ -8,7 +8,7 @@
 from fairchem.core.scripts import download_large_files
 
 if not os.path.exists("adsorption_energy.txt"):
-    download_large_files.main("odac")
+    download_large_files.download_file_group("odac")
 raw_ads_energy_data = pd.read_csv("adsorption_energy.txt", header=None, sep=" ")
 complete_data = pd.DataFrame(
     index=range(raw_ads_energy_data.shape[0]),

tests/applications/cattsunami/tests/conftest.py

@@ -22,7 +22,7 @@ def desorption_inputs(request):
 def dissociation_inputs(request):
     pkl_path = Path(__file__).parent / "autoframe_inputs_dissociation.pkl"
     if not pkl_path.exists():
-        download_large_files.main("cattsunami")
+        download_large_files.download_file_group("cattsunami")
     with open(pkl_path, "rb") as fp:
         request.cls.inputs = pickle.load(fp)
 
@@ -31,6 +31,6 @@ def dissociation_inputs(request):
 def transfer_inputs(request):
     pkl_path = Path(__file__).parent / "autoframe_inputs_transfer.pkl"
     if not pkl_path.exists():
-        download_large_files.main("cattsunami")
+        download_large_files.download_file_group("cattsunami")
     with open(pkl_path, "rb") as fp:
         request.cls.inputs = pickle.load(fp)

tests/core/test_download_large_files.py

@@ -13,4 +13,4 @@ def urlretrieve_mock(x, y):
             )
 
     url_mock.side_effect = urlretrieve_mock
-    dl_large.main("ALL")
+    dl_large.download_file_group("ALL")