NQCDynamics.jl
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NQCD
Fast and flexible nonadiabatic molecular dynamics in Julia!
diatomic.jl:64 currently checks which frame is the last before the centre of mass velocity z component points away from the surface. If none is found, diatomic.jl:65 will fail since an...
The number of collisions between an adsorbate with the closest neighbouring substrate during a trajectory would be adjuvant for studying the scattering dynamics. Introducing this keyword would allow categorising trajectories...
#325 introduced new keywords to control the level of movement proposed in MH-MC sampling functions but the unit tests were never updates, so the deprecation warning comes up several times...
Fixes https://github.com/NQCD/NQCDistributions.jl/issues/9 and requires https://github.com/NQCD/NQCDistributions.jl/pull/12 and https://github.com/NQCD/NQCModels.jl/pull/35 to be merged prior. Since the `VelocityBoltzmann` is dependent on the atomic masses, it makes sense to be able to pull both these...
Add a SLURM-aware callback that will terminate a trajectory when the associated SLURM job has less than a threshold time left. Allow this threshold time to be set manually, in...
Could be implemented like the `FileReduction` to take positions (and velocities) and output them to XYZ files for easier visualisation.
`DynamicsOutputs` that give an output at every time step should be a different type to those that return a single quantity based on the trajectory or final image. This would...
This would be useful for larger ensemble simulations, where a user may only be interested in a `DynamicsOutput` if a certain condition caused the simulation to terminate, e.g. when a...
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...
- @clbox ’s changes - Incidence kinetic energy distribution (couple translational energy distribution to ro-vibrational) - centre of mass Maxwell-Boltzmann distribution - arbitrary incidence angles (surface normal or hkl) -...