Merge pull request #68 from microsoft/store_space_groups

store space group info in CIF files
microsoft · Feb 20, 2025 · 087cd53 · 087cd53
2 parents 74b9fca + 4f15b7d
commit 087cd53
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/mattergen/common/utils/eval_utils.py b/mattergen/common/utils/eval_utils.py
@@ -115,9 +115,9 @@ def save_structures(output_path: Path, structures: Sequence[Structure]) -> None:
         ase.io.write(output_path / GENERATED_CRYSTALS_EXTXYZ_FILE_NAME, ase_atoms)
 
         with ZipFile(output_path / GENERATED_CRYSTALS_ZIP_FILE_NAME, "w") as zip_obj:
-            for ix, ase_atom in enumerate(ase_atoms):
-                ase.io.write(f"/tmp/gen_{ix}.cif", ase_atom, format="cif")
-                zip_obj.write(f"/tmp/gen_{ix}.cif")
+            for ix, structure in enumerate(structures):
+                structure.to(filename=f"/tmp/gen_{ix}.cif", fmt="cif", symprec=0.1)
+                zip_obj.write(f"/tmp/gen_{ix}.cif", arcname=f"gen_{ix}.cif")
     except IOError as e:
         print(f"Got error {e} writing the generated structures to disk.")