Alexander Spears

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...

#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...

Create Boltzmann velocity distributions from `Simulation`s directly

1

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...

Terminate dynamics early within a SLURM job when it runs out of time

4

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...

More initial conditions

4

- @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) -...

:callbacks → :callback for newer DiffEqBase versions

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DiffEq complains about the way callbacks are passed to the solvers: ```julia ┌ Warning: Unrecognized keyword arguments found. Future versions will error. │ The only allowed keyword arguments to `solve`...

RP-BCME Tests occasionally fail

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Some tests in the test set for BCME methods occasionally fail with the error shown below. ```julia BCME: Test Failed at /home/runner/work/NQCDynamics.jl/NQCDynamics.jl/test/Dynamics/rpbcme.jl:85 Expression: isapprox(true_value, avg[i]; atol = 5 * err[i],...