Settings file prototype added

PyDP4.py

@@ -509,9 +509,10 @@ def NMR_files(NMR_args):
 
 if __name__ == '__main__':
 
-    #Read config file and fill in settings in from that
-    #These are then overridden by any explicit parameters given through the command line
+    # Read config file and fill in settings in from that
 
+
+    # These are then overridden by any explicit parameters given through the command line
     parser = argparse.ArgumentParser(description='PyDP4 script to setup\
     and run Tinker, Gaussian (on ziggy) and DP4')
     parser.add_argument('-w', '--workflow', help="Defines which steps to include in the workflow, " +

settings.cfg

@@ -0,0 +1,18 @@
+# Config file for DP4-AI settings
+# Any settings here override the hardcoded defaults in the PyDP4.py
+# Setting definition starts with settings attribute, followed by equals sign,
+# then the value. No quotes, no spaces anywhere
+
+# Define the root folder for Schrodinger software
+SCHRODINGER=
+
+# Define the root folder for Tinker software,
+# must contain bin/scan and params/mmff.prm for the process to work
+TinkerPath=/home/ah809/Downloads/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=