Config file implemented

Gaussian.py

@@ -289,9 +289,12 @@ def RunCalcs(GausJobs, settings):
         print("There were no jobs to run.")
         return Completed
 
-    if ('GAUS_EXEDIR' in os.environ) and (settings.GausPath == ''):
+    if ('GAUS_EXEDIR' in os.environ):
         gausdir = os.environ['GAUSS_EXEDIR']
-        GausPrefix = gausdir + "/g09"
+        if shutil.which(os.path.join(gausdir, 'g09')) is None:
+            GausPrefix = os.path.join(gausdir, "g16")
+        else:
+            GausPrefix = os.path.join(gausdir, "g09")
     else:
         GausPrefix = settings.GausPath
 

PyDP4.py

@@ -501,11 +501,12 @@ def NMR_files(NMR_args):
 # Read the config file and fill in the corresponding attributes in settings class
 def ReadConfig(settings):
 
-    if not os.path.exists('settings.cfg'):
+    cfgpath = os.path.join(getScriptPath(), 'settings.cfg')
+    if not os.path.exists(cfgpath):
         print('settings.cfg is missing!')
         return settings
 
-    configfile = open('settings.cfg', 'r')
+    configfile = open(cfgpath, 'r')
     config = configfile.readlines()
     configfile.close()
 

settings.cfg

@@ -9,11 +9,11 @@ SCHRODINGER=
 
 # Define the root folder for Tinker software,
 # must contain bin/scan and params/mmff.prm for the process to work
-TinkerPath=/home/ke291/Downloads/tinker/
+TinkerPath=/home/ke291/TINKER/
 
 # Path to nwchem executable. If it's in the path, can be just nwchem
 NWChemPath=nwchem
 
 # Path to Gaussian executable. If it's in the path, can be just g09 or g16
 # If left empty, it will attempt to use g09 in GAUS_EXEDIR environment variable
-GausPath=
+GausPath=g16