bug fix: get space group from aimless log file if file contains outpu…

…t from other programs like unique
xchem · Dec 18, 2018 · 607c077 · 607c077
1 parent 63cf6c7
commit 607c077
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Showing 2 changed files with 3 additions and 1 deletion.
diff --git a/lib/XChemThread.py b/lib/XChemThread.py
@@ -1029,7 +1029,7 @@ def run(self):
                 self.Logfile.insert('WARNING: this could potentially lead to a crash...')
                 for i in range(counter):
                     self.Logfile.insert('qsub -q medium.q -N acedrg xce_acedrg_{0!s}.sh'.format((str(i+1))))
-                    os.system('qsub -q medium.q -N acedrg xce_acedrg_{0!s}.sh'.format((str(i+1))))
+                    os.system('qsub -N acedrg xce_acedrg_{0!s}.sh'.format((str(i+1))))
             else:
                 self.Logfile.insert('running %s consecutive ACEDRG jobs on your local machine')
                 for i in range(counter):

diff --git a/lib/XChemUtils.py b/lib/XChemUtils.py
@@ -641,6 +641,8 @@ def read_aimless_logfile(self,logfile):
             if 'Total number unique' in line and len(line.split())==6:
                 self.aimless['DataProcessingUniqueReflectionsOverall']=line.split()[3]
             if line.startswith('Space group:') or line.startswith('  Spacegroup name'):
+                if 'Laue' in line:
+                    continue
                 if 'Spacegroup name' in line:
                     self.aimless['DataProcessingSpaceGroup'] = line.replace('  Spacegroup name', '')[:-1].replace(' ','')
                 else: