diff --git a/isicle/mobility.py b/isicle/mobility.py index f2822ea..65bca8b 100644 --- a/isicle/mobility.py +++ b/isicle/mobility.py @@ -1,9 +1,11 @@ -import isicle -from isicle.interfaces import WrapperInterface import os +import shutil import subprocess from importlib import resources -import shutil + +import isicle +from isicle.geometry import XYZGeometry +from isicle.interfaces import WrapperInterface def calculate_ccs(geom, **kwargs): @@ -11,7 +13,7 @@ def calculate_ccs(geom, **kwargs): return MobcalWrapper().run(geom, **kwargs) -class MobcalWrapper(WrapperInterface): +class MobcalWrapper(XYZGeometry, WrapperInterface): def __init__(self): pass @@ -113,7 +115,7 @@ def submit(self): self.infile, self.outfile, self.logfile), - shell=True) + shell=True) def finish(self): # Initialize parser @@ -128,8 +130,9 @@ def finish(self): # Update objects self.__dict__.update(result) self.geom.add___dict__(result) - self.output = parser.load(os.path.join(self.temp_dir, self.geom.basename + '.out')) - + self.output = parser.load(os.path.join( + self.temp_dir, self.geom.basename + '.out')) + return self def run(self, geom, **kwargs):