make /data right away, and pass if not present

app.py

@@ -853,6 +853,8 @@ def main():
 
 
 if __name__ == "__main__":
+    os.makedirs("/data/custom_inputs", exist_ok=True)
+
     # On load, build and install the gradio_molecul3d fork
     subprocess.call(
         ["gradio", "cc", "install"], cwd=Path(__file__).parent / "gradio_molecule3d/"
@@ -873,8 +875,6 @@ if __name__ == "__main__":
         cwd=Path(__file__).parent.parent,
     )
 
-    os.makedirs("/data/custom_inputs", exist_ok=True)
-
     # Load gradio_molecule3d only once it's built and installed
     from gradio_molecule3d import Molecule3D
 

hf_calculator.py

@@ -51,7 +51,10 @@ class HFEndpointCalculator(Calculator):
                 hf_hub.HfApi().auth_check(
                     repo_id="facebook/UMA", token=oauth_token.token
                 )
-                hash_save_file(atoms, task_name, "/data/custom_inputs/")
+                try:
+                    hash_save_file(atoms, task_name, "/data/custom_inputs/")
+                except FileNotFoundError:
+                    pass
             except (hf_hub.errors.HfHubHTTPError, AttributeError):
                 raise gr.Error(
                     "You need to log in to HF and have gated model access to UMA before running your own simulations!"