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Add XYZGeometry inheritance to MobcalWrapper
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smcolby committed Aug 9, 2023
1 parent 0693da1 commit 1bb390f
Showing 1 changed file with 10 additions and 7 deletions.
17 changes: 10 additions & 7 deletions isicle/mobility.py
Original file line number Diff line number Diff line change
@@ -1,17 +1,19 @@
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):
# Initialize wrapper
return MobcalWrapper().run(geom, **kwargs)


class MobcalWrapper(WrapperInterface):
class MobcalWrapper(XYZGeometry, WrapperInterface):

def __init__(self):
pass
Expand Down Expand Up @@ -113,7 +115,7 @@ def submit(self):
self.infile,
self.outfile,
self.logfile),
shell=True)
shell=True)

def finish(self):
# Initialize parser
Expand All @@ -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):
Expand Down

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