Update cgcnn_inference.py

globus-labs · Apr 10, 2024 · e2ce3ea · e2ce3ea
1 parent d84e71b
commit e2ce3ea
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/mofa/scoring/cgcnn_inference.py b/mofa/scoring/cgcnn_inference.py
@@ -19,6 +19,8 @@
 import numpy as np
 
 
+_atom_init_dir = Path(__file__).parent / "files"
+
 class Opt:
     def __init__(self, **entries):
         self.__dict__.update(entries)
@@ -521,7 +523,7 @@ def run_cgcnn_pred_wrapper_serial(mofs: list[ase.Atoms], run_name="some_random_s
         "data_norm": False,
         "dataset": 'cifdata',
         "train_frac": 1,
-        "data_dir_crystal": 'cme575-sp24-cgcnn/train_data',
+        "data_dir_crystal": _atom_init_dir,
         "pin_memory": False,
         "save_to_pickle": None,
         "num_oversample": 0,