James Gardner

MDEF enhancements

5

There are a couple of things that could be done to improve performance of MDEF with tensorial and diagonal friction: - [ ] Ensure friction tensors are only `3*n_friction_atoms` rather...

Currently the documentation build takes more than 30 minutes on GitHub, and although faster locally, it can be quite annoying to update just because it takes so long to build....

Consider constraints when sampling velocities

1

Currently we do not provide at all for constrained atoms in our simulations. However, when using an ase calculator with constraints, the forces are correctly set to 0, but the...

If the user accidentally has mismatched sizes for input arrays we should check for this and tell them what they have done wrong. This can be done inside the `run_trajectory`,...