Implement CanonicalEnsemble
Description
As a first example for a functional ensemble derived from BaseEnsemble (#162 (closed)) the canonical ensemble shall be implemented.
This includes
- a trial move
- an acceptance/rejection condition
- ensemble specific
kwargsand properties (temperature)
Notes
- in this first version the energy change is to be computed using a total energy calculation (see #167 (closed))
- a smart strategy for computing the energy change due to different types of moves (also relevant for other ensemble will be discussed elsewhere)
Sub-tasks
-
trial move -
acceptance/rejection -
kwargs, properties -
unit test -
add basic example
Demonstration
- all tests pass
- complete docstrings
- example available
Edited by Mattias Ångqvist