Draft: ENH: force-bias Monte Carlo (tfmc algorithm)
Checklist
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I have read the contribution guidelines. -
Unit tests have been added for any new or changed code, and the test suite passes. Note: Your request will likely not be merged without the appropriate tests.
A fully functioning force-bias Monte Carlo code using the method from the work of Bal et al. https://doi.org/10.1063/1.4902136 This was coded with contributions from https://github.com/julianholland
For this purpose, I created a Monte Carlo class in ase.mc which is heavily based on the MolecularDynamics class with some modifications. I will write tests and docs when I have the confirmation that this is of interest for ASE. A few comments:
- This works with constraints
- I didn't work on any kind of parallelisation
- This doesn't break the test suite