NQCDynamics.jl
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NQCD
Fast and flexible nonadiabatic molecular dynamics in Julia!
This pull request changes the compat entry for the `RecursiveArrayTools` package from `2` to `2, 3`. This keeps the compat entries for earlier versions. Note: I have not tested your...
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1. Gave some reference on Wideband limit method 2. Added a test Julia for understanding struct and function with the same name 3. And the general documentations on the code
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`...
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],...
Similar to #244. Currently, the only way of freezing certain atoms in a simulation in place (at least that I'm aware of) is by using an `ase` calculator which outputs...
- Describe output types, show a few examples - How to code a new output type - Maybe something relating to plotting (CairoMakie is superior)
Here a proposal for a feature enhancement: My understanding is that @oadoug and @jamesgardner1421 have already implemented a 2TM-MDEF dynamics approach, so given a T_el(t) profile, MDEF dynamics can be...
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....
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`,...