Added structure to orbital and density plots.

molssi-seamm · Nov 8, 2023 · 36b4a16 · 36b4a16
1 parent a989735
commit 36b4a16
Show file tree

Hide file tree

Showing 2 changed files with 9 additions and 0 deletions.
diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,9 @@
 =======
 History
 =======
+2023.11.7 -- Added structure to orbital and density plots
+    * The Dashboard expects 'structure.sdf' in order to display the structure with the
+      orbital or debsity plots from CUBE files.
 
 2023.3.5 -- Fixed issues with bandstructure and DOS
     * The bandstructure and DOS substeps updated to work with changes in the underlying

diff --git a/dftbplus_step/energy.py b/dftbplus_step/energy.py
@@ -1035,6 +1035,12 @@ def make_plots(self, data):
                             shutil.copyfileobj(f_in, f_out)
                     n_processed += 1
                     path.unlink()
+
+        # Write the structure file
+        if periodicity == 0:
+            path = directory / "structure.sdf"
+            configuration.to_sdf(path)
+
         text += f"Successfully handled {n_processed} density and orbital cube files."
 
         return text