Merge pull request #443 from pyiron/atomicrex-file-names

atomicrex file names

pyiron_contrib/atomistics/atomicrex/structure_list.py

@@ -68,6 +68,12 @@ def add_structure(
         relative_weight=1,
         clamp=True,
     ):
+        if "/" in identifier:
+            raise ValueError(
+                "Structure identifiers must not contain '/'. "
+                "Use .structure_file_path to use existing POSCAR files"
+            )
+
         self._structures.add_structure(structure, identifier)
         self._structures._per_chunk_arrays["fit"][
             self._structures.prev_chunk_index
@@ -392,6 +398,14 @@ def from_hdf(self, hdf, group_name="structures"):
                     "relative_weight"
                 ]
 
+    def _check_identifiers(self):
+        identifiers = self._structures.get_array("identifier")
+        if not np.all(np.char.find(identifiers, "/")==-1):
+            raise ValueError(
+                "Structure identifiers must not contain '/'. "
+                "Use .structure_file_path to use existing POSCAR files"
+            )
+
     def write_xml_file(self, directory, name="structures.xml"):
         """
         Internal helper function that writes an atomicrex style
@@ -401,6 +415,7 @@ def write_xml_file(self, directory, name="structures.xml"):
             directory (string): Working directory.
             name (str, optional): . Defaults to "structures.xml".
         """
+        self._check_identifiers()
         self._shrink()
         root = ET.Element("group")
         if self.structure_file_path is None and "atomic-forces" in self.fit_properties: