diff --git a/README.md b/README.md index 1abd630..cd9ea6d 100644 --- a/README.md +++ b/README.md @@ -45,4 +45,12 @@ following commands: See the [documentation](http://catmap.readthedocs.org) for more details and tutorials. -[![Analytics](https://suncat-analytics.appspot.com/UA-75027967-2/catmap/githubreadme)](https://github.com/igrigorik/ga-beacon) + +## Cite +If you find CatMAP useful to your research, please cite: +> Medford, A. J., Shi, C., Hoffmann, M. J., Lausche, A. C., Fitzgibbon, S. R., Bligaard, T., & Nørskov, J. K. (2015). CatMAP: a software package for descriptor-based microkinetic mapping of catalytic trends. Catalysis Letters, 145, 794-807. + +If you are using the current version of CatMAP, please also cite: +> Vijay, S., H. Heenen, H., Singh, A. R., Chan, K., & Voss, J. (2024). Number of sites‐based solver for determining coverages from steady‐state mean‐field micro‐kinetic models. Journal of Computational Chemistry, 45(9), 546-551. + +which details the implementation of the numbers solver, the current default solver used by CatMAP for improved numerical stability. The behavior of previous catmap versions ( <=v0.3.2 ) can be reproduced via `use_numbers_solver = False` \ No newline at end of file diff --git a/catmap/model.py b/catmap/model.py index d63971f..e8d4834 100644 --- a/catmap/model.py +++ b/catmap/model.py @@ -379,7 +379,7 @@ def load(self, setup_file): # interaction_fitting_mode=None, decimal_precision = 75, verbose = 1, - use_numbers_solver = False, + use_numbers_solver = True, max_damping_iterations = 10, fix_x_star = False, data_file = 'data.pkl',