USPEX 10.6 manual

5.3 Defining Arbitrary Properties as Fitness Functions in USPEX

USPEX now allows users to define up to two arbitrary properties that can be used as fitness functions in evolutionary optimization. These properties are referred to as X and Y, and can be combined with standard objectives such as enthalpy in single- or multi-objective optimization. To activate user-defined properties:

  1. Add x and/or y to the optType block in INPUT.txt.

  2. Implement the property calculation in: 

    Specific/user_property_calculator.py
    See EX37 for a complete example.

Example 1: Maximizing user-defined property X 

% optType
max_x
% EndOptType
Example 2: Minimizing enthalpy and property X 
% optType
1 min_x
% EndOptType
Example 3: Minimizing enthalpy (activated by default in multiobjective mode) and property X while maximizing property Y 
% optType
min_x max_y
% EndOptType

Notes

  • By default, both x and y are maximized.

  • Internal identifiers:

    • Property x \(\rightarrow \) 101

    • Property y \(\rightarrow \) 102

Example 4: Using numerical identifiers directly 

% optType
1  -101
% EndOptType
This example minimizes both enthalpy (1) and property x (-101).