See Cap from the ORNL-CEES team for the bigger picture.

• a quick guide to understanding Dualfoil5
• a Python package that wraps Dualfoil's functionality into a usable and versatile class
• sample simulations generated from the Python package independently and within Cap
• tests to verify the functionality of the Python package

1. Pull the Cap image dalg24/cap from Docker with the following command:

$ docker pull dalg24/cap

2. Now clone this repository from Github to your system:

$ git clone https://github.com/iSchomer/Dualfoil_Storage_Device.git

3. This should download a Dualfoil_Storage_Device directory. Run a Docker container with the pycap image inside the cloned directory:

$ docker run --rm -it -p 8888:8888 -v $PWD:/notebooks dalg24/cap

4. Pycap and this code can be accessed by opening up a browser and going to http://<ip_address>:8888 where ip_address is the IP address of the machine with the Docker daemon running.

5. Lastly, once inside the Jupyter browser, compile the dualfoil executables:

$ cd docker/dualfoil5-1
$ make dualfoil
$ cd ../dualfoil5-2
$ make

Once you have completed these steps, you will have access to pycap as well as all the code included in this repository.

Dualfoil is child of pycap.EnergyStorageDevice. It has functionality both independently and within Cap.

• Within this Python package
  • Alter Dualfoil's input file
  • Run individual parts of a simulation through class methods
  • Parse output files and stores data in a dictionary
  • Plot Dualfoil-specific profile data in 3D
• Within Cap
  • Access input and output using keywords
  • Run an Experiment, which combines base simulation types to simulate established electrochemical measurement techniques
  • Plot output for clear visualization of results

Here is an example of some basic operations:

# add battery module to path
import sys
sys.path.append('/notebooks')

from battery import Dualfoil
from pycap import PropertyTree, Charge
from pycap import initialize_data, plot_data

# can run dualfoil sim manually 
device = Dualfoil(path='docker/dualfoil5-1')
print(device.get_voltage())
# charge for 1 minute with a constant current of 2 amperes
time_step = 60
current = 2.0
device.evolve_one_time_step_constant_current(time_step, current)
print(device.get_voltage())

# can run with Charge from pycap
# see help(pycap) for more details
ptree = PropertyTree()
# Set up a simulation that charges until it reaches 4.6V
ptree.put_double('time_step', 30.0)
ptree.put_string('charge_mode', 'constant_current')
ptree.put_double('charge_current', 10.0)
ptree.put_string('charge_stop_at_1', 'voltage_greater_than')
ptree.put_double('charge_voltage_limit', 4.6)
# sim will hold end voltage until one of the end conditions are met:
# 2 minutes have passed OR current falls below 5 amperes
ptree.put_bool('charge_voltage_finish', True)
ptree.put_double('charge_voltage_finish_max_time', 120)
ptree.put_double('charge_voltage_finish_current_limit', 5.0)

data = initialize_data()
device.reset()
# run the simulation and plot the data
charge = Charge(ptree)
charge.run(device, data)
plot_data(data)