From 45aabd9780fad5e808cdfffb7759d512375b3e76 Mon Sep 17 00:00:00 2001
From: Paul Saxe <paul@thesaxes.net>
Date: Mon, 5 Jun 2023 12:03:21 -0400
Subject: [PATCH] Fixing problems parsing AUX file due to bug in MOPAC.

---
 HISTORY.rst              | 5 +++++
 mopac_step/mopac.py      | 2 +-
 mopac_step/mopac_base.py | 2 ++
 3 files changed, 8 insertions(+), 1 deletion(-)

diff --git a/HISTORY.rst b/HISTORY.rst
index 619e5d9..4898466 100644
--- a/HISTORY.rst
+++ b/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.
diff --git a/mopac_step/mopac.py b/mopac_step/mopac.py
index 03be1a0..44e2ed5 100644
--- a/mopac_step/mopac.py
+++ b/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("------------------")
 
diff --git a/mopac_step/mopac_base.py b/mopac_step/mopac_base.py
index b8487bb..4508bfc 100644
--- a/mopac_step/mopac_base.py
+++ b/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: