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Added structure to orbital and density plots. #33

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Nov 8, 2023
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Added structure to orbital and density plots. #33

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3 changes: 3 additions & 0 deletions HISTORY.rst
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Original file line number Diff line number Diff line change
@@ -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
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6 changes: 6 additions & 0 deletions dftbplus_step/energy.py
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Expand Up @@ -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