Merge pull request #31 from molssi-seamm/dev

Fixed bugs running xTB due to format erros and missing parameters.

HISTORY.rst

@@ -2,6 +2,9 @@
 History
 =======
 
+2023.2.17.2 -- Fixed bug with xTB parameters
+ * xTB runs have a blank line in results.tag which caused a crash.
+
 2023.2.17.1 -- Fixed Linux bug with thread limit
 
 2023.2.17 -- Limiting number of threads

dftbplus_step/base.py

@@ -587,7 +587,7 @@ def parse_results(self, lines):
  try:
  while True:
  lineno, line = next(line_iter)
- if line[0] == "#":
+ if len(line) == 0 or line[0] == "#":
  continue
  if ":" not in line:
  raise RuntimeError(

dftbplus_step/energy.py

@@ -784,8 +784,14 @@ def make_plots(self, data):
  dataset = self.parent._dataset
  subset = self.parent._subset
  if subset is not None:
- subset_data = subset["element data"]
- element_data = dataset["element data"]
+ if "element data" in subset:
+ subset_data = subset["element data"]
+ else:
+ subset_data = {}
+ if "element data" in dataset:
+ element_data = dataset["element data"]
+ else:
+ element_data = {}
 
  basis = input_data["Basis"]
  missing = []
@@ -796,7 +802,7 @@ def make_plots(self, data):
  and "wfc" in subset_data[element]
  ):
  basis[element] = subset_data[element]["wfc"]
- elif "wfc" in element_data[element]:
+ elif element in element_data and "wfc" in element_data[element]:
  basis[element] = element_data[element]["wfc"]
  else:
  missing.append(element)