Merge pull request #116 from molssi-seamm/dev

Fixing problems parsing AUX file due to bug in MOPAC.

HISTORY.rst

@@ -1,6 +1,11 @@
 =======
 History
 =======
+2023.6.5 -- Bugfix working around MOPAC problem
+ * MOPAC is not consistent about putting end of file and end of program markers in the
+ AUX file. This caused carashed in SEAMM, which this fixes until MOPAC can be
+ corrected.
+
 2023.4.24 -- Bugfixes for Lewis structure
  * Correctly handle periodic systems in Lewis structure.
  * Fixed and issue with the Lewis structure GUI not displaying all the widgets.

mopac_step/mopac.py

@@ -317,7 +317,7 @@ def analyze(self, indent="", lines=[], n_calculations=None):
  lineno = 0
  section = 0
  for line in lines_aux:
- if "END OF MOPAC FILE" in line:
+ if "END OF MOPAC FILE" in line or "END OF MOPAC PROGRAM" in line:
  self.logger.debug("\nAUX file section {}".format(section))
  self.logger.debug("------------------")
 

mopac_step/mopac_base.py

@@ -192,6 +192,8 @@ def parse_aux(self, lines):
  line = lines[lineno].strip()
  if "END OF MOPAC PROGRAM" in line:
  continue
+ if "END OF MOPAC FILE" in line:
+ continue
  if line[0] == "#":
  continue
  if "=" not in line: