ctwrap

Light-weight Python wrapper for batch simulation jobs (e.g. Cantera).

At the moment, the wrapper works on Linux, but not on Windows. Some features that are currently being implemented in Cantera 2.5 (e.g. improved SolutionArray support with HDF export) will be incorporated in a future update.

Philosophy

The code was developed with the following objectives in mind. It should:

• create a flexible framework for generic simulations
• provide a command line interface
• be easily scriptable (using YAML configuration files via ruamel.yaml)
• enforce units (via pint)
• avoid clutter (data are saved in HDF containers)
• results can be easily processed (via pandas HDF implementation)
• generate self-documenting results (save configuration with results)
• enable parallel execution of (single-threaded) simulations (via multiprocessing)

Example: a parallel batch job for adiabatic flame calculations uses the simulation module adiabatic_flame (modified from Cantera's adiabatic_flame example) with parameters defined in adiabatic_flame.yaml (for this example, a variation of equivalence ratio with 12 cases). This can be run as:

$ ctwrap adiabatic_flame adiabatic_flame.yaml --parallel

Results (including configuration) are written to a single file adiabatic_flame.h5.

Note: the wrapper itself does not depend on a Cantera installation; only the simulation modules do.

Caveat: the documentation of the initial code is limited to rudimentary docstrings, plus examples in the form of jupyter notebooks. An overview is given by a minimal example.

Installation

Clone/Install Repository

The following uses pip to install ctwrap within your python environment (e.g. Anaconda).

$ git clone https://github.com/ischoegl/ctwrap.git
$ cd ctwrap
$ pip install .

For a linked installation, run pip install -e . instead.

Update

Within the ctwrap source folder, run:

$ git pull
$ python setup.py develop

Uninstall

$ pip uninstall ctwrap