Python wrapper for batch simulations (e.g. Cantera).

Sphinx documentation includes:

• A brief summary (see Overview),
• Typical batch simulation descriptions (see Batch Jobs), and
• Jupyter Notebooks with illustrated examples.

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

• provide a low-level interface to essential cantera capabilities
• create a flexible framework for generic simulations
• provide a command line interface
• be easily scriptable (using YAML configuration files)
• enforce units (via pint)
• enable parallel execution of (single-threaded) simulations (via multiprocessing)
• enable simple re-import of simulation results into native Cantera objects

Although core functions of this software are continuously tested, there may be remaining bugs, non-working features, or other issues that could prevent a user from using this software to their specification. If you find problems, please report them in the issue tracker.

The simplest approach is to install ctwrap via pip, i.e.

$ pip install ctwrap

Note that ctwrap itself does not depend on a Cantera installation (only simulation modules do). It is recommended to install Cantera before ctwrap in a separate step.

A parallel batch job for adiabatic flame calculations uses the freeflame module (modified from Cantera's adiabatic_flame.py example). Based on the YAML configuration given as a reference, a variation of 12 equivalence ratio values is run as:

$ ctwrap run freeflame freeflame.yaml --parallel

Results are written to a single file freeflame.h5.