Write Chemiscope artifacts inside workspace

app.py

@@ -4,6 +4,7 @@ import json
 import re
 import urllib.parse
 import urllib.request
+import uuid
 
 import chemiscope
 from ase import Atoms
@@ -185,6 +186,7 @@ def smiles_to_name(smiles: str) -> str:
 
 CHEMISCOPE_TEMPLATE_URL = "https://chemiscope.org/chemiscope_standalone.html"
 CHEMISCOPE_TEMPLATE_CACHE = Path(tempfile.gettempdir()) / "chemiscope_standalone.html"
+CHEMISCOPE_ASSET_DIR = Path("chemiscope_artifacts")
 _CHEMISCOPE_TEMPLATE = None
 _MAX_CHEMISCOPE_MOLECULES = 12
 
@@ -221,6 +223,12 @@ def _load_chemiscope_template():
     return template
 
 
+def _artifact_path(name: str) -> Path:
+    """Create (if needed) and return a path inside the chemiscope artifacts directory."""
+    CHEMISCOPE_ASSET_DIR.mkdir(parents=True, exist_ok=True)
+    return CHEMISCOPE_ASSET_DIR / name
+
+
 def _smiles_list_from_block(smiles_block: str):
     """Split a block of SMILES lines/CSV text into a unique, validated list."""
     tokens = re.split(r"[,\n;]+", smiles_block or "")
@@ -300,7 +308,7 @@ def _infer_space_origin():
     return ""
 
 
-def _build_chemiscope_embed(dataset_payload: dict, dataset_path: str) -> str:
+def _build_chemiscope_embed(dataset_payload: dict, dataset_path: str | Path) -> str:
     """Create HTML content for Chemiscope visualization served locally from the Space."""
     template_html = _load_chemiscope_template()
     dataset_json = json.dumps(dataset_payload, ensure_ascii=False, separators=(",", ":"))
@@ -403,18 +411,17 @@ def smiles_to_chemiscope_dataset(smiles_block: str):
         settings=settings,
     )
 
-    tmp_file = tempfile.NamedTemporaryFile(delete=False, suffix=".json.gz")
-    tmp_file.close()
+    dataset_path = _artifact_path(f"dataset_{uuid.uuid4().hex}.json.gz")
     chemiscope.write_input(
-        tmp_file.name,
+        str(dataset_path),
         frames=frames,
         properties=properties,
         meta=meta,
         settings=settings,
     )
 
-    viewer_html = _build_chemiscope_embed(dataset, tmp_file.name)
-    return viewer_html, tmp_file.name
+    viewer_html = _build_chemiscope_embed(dataset, dataset_path)
+    return viewer_html, str(dataset_path)
 
 
 def smiles_to_molecular_orbitals(smiles_input: str, name_input: str) -> str: