NQCDynamics.jl

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Fixes #389 by showing the timing and allocation performance of unit tests between the active PR and the results saved from the most recent release of NQCDynamics.jl

Alexsp32

This would be interesting to show improvements for major releases, as well as to track how changes to dynamics methods affect performance.

Alexsp32

Separate CI tests for newest development versions and newest releases of dependencies

2

Since some changes to NQCDynamics also require changes in dependencies such as NQCBase or NQCModels, there can be situations where the automated unit tests will not give useful results until...

Alexsp32

This pull request changes the compat entry for the `SciMLOperators` package from `

github-actions[bot]

Currently, `Structure.pbc_distance` will check all periodic images of a periodic structure, even if it isn't supposed to be periodic in certain directions. (e.g. surface slabs with periodicity in x,y, but...

Alexsp32

Move DiabaticCalculators to NQCEngine

2

Separate DiabaticCalculators from AdiabaticCalculators and spin it off into its own package. Implement an additional keyword to control how models are evaluated.

Ash-Baldwin

🚚 Rename `Calculator` to `Cache`

2

@Ash-Baldwin and I just discussed this. Calculators are a translation layer and value cache between Dynamics and Models, so it would make sense to us to rename them accordingly. @Snowd1n...

Alexsp32

So far no documentation about the background of IESH and BCME and their scope exists in the group docs. The same goes with tutorials which explains how simulations are set...

Nhertl

``` ArgumentError: invalid argument #4 to LAPACK call Stacktrace: [1] chklapackerror @ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/lapack.jl:38 [inlined] [2] gesdd!(job::Char, A::Matrix{Float64}) @ LinearAlgebra.LAPACK /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/lapack.jl:1714 [3] _svd! @ /opt/hostedtoolcache/julia/1.11.3/x64/share/julia/stdlib/v1.11/LinearAlgebra/src/svd.jl:125 [inlined] [4] svd!(A::Matrix{Float64}; full::Bool, alg::LinearAlgebra.DivideAndConquer) @...

Alexsp32

Find an alternative to DEDataArrays.jl for surface hopping

1

NQCDynamics uses [DEDataArrays.jl](https://github.com/SciML/DEDataArrays.jl) to carry electronic state information in Surface Hopping methods so a record of the electronic state is kept at each time step. While it makes sense to...

Alexsp32