Merge pull request #32 from molssi-seamm/dev

Fixed issues introduced in BandStructure and DOS steps

HISTORY.rst

@@ -2,6 +2,10 @@
 History
 =======
 
+2023.3.5 -- Fixed issues with bandstructure and DOS
+ * The bandstructure and DOS substeps updated to work with changes in the underlying
+ classes. This had been missed earlier.
+
 2023.2.17.2 -- Fixed bug with xTB parameters
  * xTB runs have a blank line in results.tag which caused a crash.
 

dftbplus_step/band_structure.py

@@ -43,6 +43,9 @@ def __init__(
 
  super().__init__(flowchart=flowchart, title=title, extension=extension)
 
+ self._calculation = "band structure"
+ self._model = None
+ self._metadata = dftbplus_step.metadata
  self.parameters = dftbplus_step.BandStructureParameters()
 
  self.description = ["Band Structure for DFTB+"]

dftbplus_step/dos.py

@@ -32,6 +32,9 @@ def __init__(self, flowchart=None, title="DOS", extension=None, logger=logger):
 
  super().__init__(flowchart=flowchart, title=title, extension=extension)
 
+ self._calculation = "DOS"
+ self._model = None
+ self._metadata = dftbplus_step.metadata
  self.parameters = dftbplus_step.DOSParameters()
 
  self.description = ["DOS for DFTB+"]

dftbplus_step/tk_band_structure.py

@@ -22,7 +22,6 @@ def __init__(
  w=200,
  h=50,
  my_logger=logger,
- keyword_metadata=None,
  ):
  """Initialize the graphical Tk DFTB+ BandStructure step
 
@@ -39,7 +38,6 @@ def __init__(
  w=w,
  h=h,
  my_logger=my_logger,
- keyword_metadata=keyword_metadata,
  )
 
  def right_click(self, event):

dftbplus_step/tk_dos.py

@@ -23,7 +23,6 @@ def __init__(
  w=200,
  h=50,
  my_logger=logger,
- keyword_metadata=None,
  ):
  """Initialize the graphical Tk DFTB+ DOS step
 
@@ -40,7 +39,6 @@ def __init__(
  w=w,
  h=h,
  my_logger=my_logger,
- keyword_metadata=keyword_metadata,
  )
 
  def right_click(self, event):

docs/conf.py

@@ -130,6 +130,7 @@
 html_theme_options = {
  "github_url": "https://github.com/molssi-seamm/dftbplus_step",
  "twitter_url": "https://twitter.com/MolSSI_NSF",
+ "icon_links": [],
  "logo": {
  "image_light": "SEAMM logo.png",
  "image_dark": "SEAMM Inverted 288x181.png",