Fix the GUI computation folder issues

MacroModel.py

@@ -60,7 +60,7 @@ def SetupMacroModel(settings):
             MacroModelInputs.append(f + '.mae')
 
         #Copy default com file to directory
-        shutil.copyfile(scriptdir + '/default.com', cwd + '/' + f + '.com')
+        shutil.copyfile(settings.ScriptDir + '/default.com', cwd + '/' + f + '.com')
         #Change input and output file names in com file
         comf = open(f + '.com', 'r+')
         com = comf.readlines()
@@ -100,7 +100,7 @@ def SetupMacroModel(settings):
             MacroModelInputs.append(f + 'rot.mae')
 
             #Copy default com file to directory
-            shutil.copyfile(scriptdir + '/default.com', cwd + '/' + f +
+            shutil.copyfile(settings.ScriptDir + '/default.com', cwd + '/' + f +
                             'rot.com')
             #Change input and output file names in com file
             comf = open(f + 'rot.com', 'r+')

PyDP4.py

@@ -178,6 +178,7 @@ def main(settings):
     print("Distributed under MIT license")
     print("==========================\n\n")
 
+    print("Current working directory: " + os.getcwd())
     print("Initial input files: " + str(settings.InputFiles))
     print("NMR file: " + str(settings.NMRsource))
     print("Workflow: " + str(settings.Workflow))

PyDP4_GUI.py

@@ -816,7 +816,6 @@ def MMtoggle(self, state):
             if (self.MM_rb.isDown() == False) & (self.Tinker_rb.isDown() == False):
                 self.MM_rb.toggle()
 
-
         else:
             self.solvent_drop.setEnabled(False)
             self.Solvent_yn.setChecked(False)
@@ -839,8 +838,6 @@ def rb_toggle(self,state):
                 self.solvent_drop.setEnabled(False)
 
 
-
-
     def Energytoggle(self, state):
 
         if state > 0:
@@ -1999,8 +1996,11 @@ class PyDP4WorkerObject(QtCore.QObject):
     finished = QtCore.pyqtSignal()
 
     def runPyDP4(self):
+        launchdir = os.getcwd()
+        print('0:' + ui.table_widget.Tab1.Output_list.item(0).text())
+        os.chdir(ui.table_widget.Tab1.Output_list.item(0).text())
         self.NMRData, self.Isomers, self.settings, self.DP4Data = PyDP4.main(ui.table_widget.Tab1.settings)
-
+        os.chdir(launchdir)
         self.finished.emit()