don't fail basic set_meta for xyz

2026-10-24 12:13:33 +08:00 · 2022-04-01 09:35:04 +00:00
parent d8ada266df
commit 36f54df6ff
1 changed files with 6 additions and 0 deletions
@@ -1286,7 +1286,13 @@ class XYZ(GenericMolFile):
            # simple metadata
            with open(dataset.file_name) as f:
                xyz_lines = f.readlines()
+            try:
                blocks = self.read_blocks(xyz_lines)
+            except (IndexError, TypeError, ValueError) as e:
+                # file does not follow XYZ structure
+                log.error("Error finding metadata: %s", unicodify(e))
+                return
+
            dataset.metadata.number_of_molecules = len(blocks)
            dataset.metadata.atom_data = [block["atom_data"] for block in blocks]
            dataset.metadata.number_of_atoms = [block["number_of_atoms"] for block in blocks]