From 8da8b4f243ab34730d4f46d33c0c1a784680afb3 Mon Sep 17 00:00:00 2001
From: doublylinkedlist <williamyxl@gmail.com>
Date: Wed, 10 Apr 2024 14:18:04 -0500
Subject: [PATCH] Update cgcnn_inference.py

---
 mofa/scoring/cgcnn_inference.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/mofa/scoring/cgcnn_inference.py b/mofa/scoring/cgcnn_inference.py
index 1a0cede8..00c8a8dc 100644
--- a/mofa/scoring/cgcnn_inference.py
+++ b/mofa/scoring/cgcnn_inference.py
@@ -20,6 +20,7 @@
 
 
 _atom_init_dir = Path(__file__).parent / "files"
+_cgcnn_models_dir = (Path(__file__).parent / ".." / ".." / "models" / "cgcnn-hmof-0.1bar-300k").resolve()
 
 class Opt:
     def __init__(self, **entries):
@@ -530,7 +531,7 @@ def run_cgcnn_pred_wrapper_serial(mofs: list[ase.Atoms], run_name="some_random_s
         "batch_size": manual_batch_size,
         "num_workers": ncpus_to_load_data,
         "backbone": 'cgcnn',
-        "load_ckpt_path": 'models',
+        "load_ckpt_path": _cgcnn_models_dir,
         "dropnan": False,
     }
     opt = Opt(**opt)