3. Running the model executable

Here, we propose to force the model to be executed with fixed input files. There is nothing to change compare to the previous yaml.

The two functions to work on are compile, make_auxiliary and run. Please consult the detail of each function here /documentation/plugins/models/index.


Please test step by step by implementing one function at a time and checking the results before going further.

3.1. compile

As a first step, it is recommended to simply copy executables and extra configuration files to the folder $workdir/model in the funciton compile.

However, one should keep in mind to allow the model to be compiled within pyCIF at some point. This could wait for after everything else works with the model.

3.2. make_auxiliary

This function makes configuration files dedicated to the present simulation.

3.3. run

Here we execute the model itself.