diff --git a/HISTORY.rst b/HISTORY.rst index 8f2810e..cd09668 100644 --- 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 index 8a6fa59..91c422d 100644 --- 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