- We implemented a version of the constituent strain formalism. This enables one to separate the long-ranged strain contributions from the short-ranged “chemical” interactions. This can be used, e.g., to describe coherent phase equilibria, see arxiv:2110.07883.
- We have moved the fitting functionality (
icet.fitting), which was shared with hiphive, to a separate Python package called
trainstation. This makes it easier for us to maintain the fitting module and share it among several of our packages.
- One can now manually merge orbits, which allows one to customize cluster spaces. This is especially useful in low-symmetry systems with very large cluster spaces, see doi: 10.1021/acs.jpcc.1c00575.
- We added a long-range observer that computes structure factors. The observer can be used in Monte Carlo simulations or applied directly to structures of interest.
- Improved performance for Wang-Landau simulations.
- Improved performance of Monte Carlo simulations. The simulations now scale much better than before.