Merge pull request #33 from molssi-seamm/dev

Added structure to orbital and density plots.
molssi-seamm · Nov 8, 2023 · 59fe727 · 59fe727
2 parents a989735 + 36b4a16
commit 59fe727
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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