Update generateLJFF.py

ppafm/cli/generateLJFF.py

@@ -1,35 +1,26 @@
 #!/usr/bin/python
-import os
+from pathlib import Path
 
-import numpy as np
-
-import ppafm as PPU
-import ppafm.fieldFFT as fFFT
-import ppafm.HighLevel as PPH
-from ppafm import elements
+from .. import common
+from ..HighLevel import computeLJ
 
 
 def main():
+    parser = common.CLIParser(description="Generate a Lennard-Jones, Morse, or vdW force field. The generated force field is saved to FFLJ_{x,y,z}.[ext].")
 
-    parser = PPU.CLIParser(
-        description='Generate a Lennard-Jones, Morse, or vdW force field. '
-            'The generated force field is saved to FFLJ_{x,y,z}.[ext].'
-    )
-
-    parser.add_arguments(['input', 'input_format', 'output_format', 'ffModel', 'energy', 'noPBC'])
+    parser.add_arguments(["input", "input_format", "output_format", "ffModel", "energy", "noPBC"])
     args = parser.parse_args()
 
     try:
-        PPU.loadParams( 'params.ini' )
-    except ValueError as e:
-        print(e)
-        print("no params.ini provided => using default params ")
+        common.loadParams("params.ini")
+    except Exception:
+        print("No params.ini provided => using default parameters.")
 
-    PPU.apply_options(vars(args))
+    common.apply_options(vars(args))
 
-    speciesFile = 'atomtypes.ini' if os.path.isfile('atomtypes.ini') else None
+    species_file = "atomtypes.ini" if Path("atomtypes.ini").is_file() else None
 
-    PPH.computeLJ( args.input, geometry_format=args.input_format, speciesFile=speciesFile, save_format=args.output_format, computeVpot=args.energy, ffModel=args.ffModel )
+    computeLJ(args.input, geometry_format=args.input_format, speciesFile=species_file, save_format=args.output_format, computeVpot=args.energy, ffModel=args.ffModel)
 
 
 if __name__ == "__main__":