Workflow interface

[jan-janssen]

To simplify the usage of the atomistics package in version 0.2.X, the workflows are going to implement only two functions:

• generate_structures() which generates task to be executed with a given simulation code.
• analyse_structures() which uses the results of the individual calculation to calculate other material properties. The analyse_structures() function requires the output parameter which can be used to specify which quantities are calculated.

All the additional functions like get_thermal_properties() or get_thermal_expansion() are going to be removed and replaced by calling analyse_structures() with the corresponding output parameters.