Resolve "Construct ensembles for simulated annealing"
Summary of changes
- WIP implementation of canonical annealing ensemble
Interface
Interface as discussed in issue is
mc = CanonicalAnnealing(atoms, calc, T_start, T_stop, n_steps, function_tag='quadratic')
mc.run()Test
Example run with the three available cooling schemes.
Closes #268 (closed)
Edited by Erik Fransson