NQCDynamics.jl
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NQCD
Fast and flexible nonadiabatic molecular dynamics in Julia!
Just an idea: DFTB+ can be compiled in library mode and one can interact with DFTB+ which exposes many important variables. This is currently being explored in the context of...
We discussed that it would be nice to also showcase that the code in principle can perform on the fly dynamics on realistic systems. One way to do that is...
This pull request changes the compat entry for the `NQCModels` package from `0.8` to `0.8, 0.9`. This keeps the compat entries for earlier versions. Note: I have not tested your...
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Adds support for a model type that directly interfaces with [MACE](https://github.com/ACEsuit/mace/tree/main) instead of using the ase interface in NQCModels.jl. We can get a minor efficiency gain in ring-polymer calculations by...
# Phonon thermostatting in NQCD Implements MDEF + 2TM with Phonon coupling (https://github.com/NQCD/NQCDynamics.jl/issues/73) by changing `Simulation`s to allow the use of different temperatures (either a constant value or function) for...
This is currently missing at least for `MDEF`
There is a bug in ClassicalMethods/diabatic_mdef.jl, line 65, `function evaluate_friction!` In the WideBandExact case `get_potential` and `get_derivative` takes the wrong quantities. It passes quantities related to the AndersonHolstein model instead...
The underlying `ComponentVectors` can be stored in their flattened representation, which the FileReduction would convert into a (N_atoms * N_dofs * 2 components + electronics) x N_snapshots Matrix. We should...
This pull request changes the compat entry for the `FastBroadcast` package from `0.1, 0.2` to `0.1, 0.2, 0.3`. This keeps the compat entries for earlier versions. Note: I have not...