add link to mptrj figshare article

janosh · Nov 22, 2023 · 3905c10 · 3905c10
1 parent dad2563
commit 3905c10
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/models/mace/json_to_extxyz.py b/models/mace/json_to_extxyz.py
@@ -13,7 +13,9 @@
 __date__ = "2023-08-10"
 
 module_dir = os.path.dirname(__file__)
-mptrj_path = "./MPtrj_2022.9_full.json"
+mptrj_path = f"{module_dir}/MPtrj_2022.9_full.json"
+# MPtrj figshare URL
+# https://figshare.com/articles/dataset/23713842
 urllib.request.urlretrieve(
     "https://figshare.com/ndownloader/files/41619375", mptrj_path
 )
@@ -34,6 +36,7 @@
         continue
 
     for trajectory_id in json_data[material_id]:
+        # copy to since can't modify dict while iterating over it
         block = copy.deepcopy(json_data[material_id][trajectory_id])
         try:
             structure = Structure.from_dict(block.pop("structure"))