NQCDynamics.jl
NQCDynamics.jl copied to clipboard
NQCD
Fast and flexible nonadiabatic molecular dynamics in Julia!
This PR adds an `Analysis` submodule `HighSymmetrySites`, which can be used to relate positions of adsorbates within a Periodic Cell to high-symmetry sites on the cell. ToDo: - [ ]...
Desorption frame logic in OutputDesorptionTrajectory now uses the H-H distance and H2-surface distance to determine the desorption transition state as the moment where the H-H distance decreases below the H-surface...
To create a new framework where we break down our problem into nuclear and electronic propagation with seperate (coupled) integrators. This allows for a few benefits - Variable timestepping between...
Julia v1.12 prescribes a particular format for multiple dispatch extensions of methods/structs from other packages now, we should follow it. ``` ┌ NQCDynamics │ WARNING: Constructor for type "ArrayPartition" was...
Various projects are starting to become incompatible with newer versions of Julia, so we should ensure the code still runs properly on at least Julia v1.9, v1.10 and release.
This pull request changes the compat entry for the `OrdinaryDiffEq` package from `< 6.102` to `< 6.102, 6`. This keeps the compat entries for earlier versions. Note: I have not...
![github-actions[bot] avatar](https://avatars.githubusercontent.com/in/15368?v=4 "github-actions[bot] avatar"){kind=avatar}
`OutputQuantumSubsystem` returns a datatype `Vector{Matrix{something}}`. Each matrix represents the columns of electron wave functions which are computed from TD Schrödinger equation. Current `FileReduction` doesn't have the ability to save this...
CompatHelper: add new compat entry for MACEModels in [weakdeps] at version 1, (keep existing compat)
This pull request sets the compat entry for the `MACEModels` package to `1`. This keeps the compat entries for earlier versions. Note: I have not tested your package with this...
This pull request changes the compat entry for the `AdvancedHMC` package from `0.5, 0.6` to `0.5, 0.6, 0.8`. This keeps the compat entries for earlier versions. Note: I have not...
Potential fix for #400 .