add dirs

app.py

@@ -16,8 +16,9 @@ from rdkit.Chem import MolFromSmiles, AddHs
 from torch_geometric.loader import DataLoader
 import yaml
 
-print(os.getcwd())
-print(os.listdir("datasets"))
+print(torch.__version__)
+os.makedirs("data/esm2_output", exist_ok=True)
+os.makedirs("results", exist_ok=True)
 from datasets.process_mols import (
     read_molecule,
     generate_conformer,
@@ -205,7 +206,7 @@ def update(inp, file, ligand_inp, ligand_file):
     no_random = False
     ode = False
     no_final_step_noise = False
-    out_dir = "results/test"
+    out_dir = "results/"
     test_dataset = PDBBind(
         transform=None,
         root="",