Minor update: v1.0.3#455
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) * Initial plan * Add AtomsCalculators interoperability documentation for NQCModels#68 Co-authored-by: Alexsp32 <39826690+Alexsp32@users.noreply.github.com> --------- Co-authored-by: copilot-swe-agent[bot] <198982749+Copilot@users.noreply.github.com> Co-authored-by: Alexsp32 <39826690+Alexsp32@users.noreply.github.com>
📝 Update docs for `NQCBase.Structure` type 🐞 Forgot to change default reduction 📝 Update docs for `NQCBase.Structure` type added error to ElectronicODEProblem and commented test
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Depends on:
NQCBase.Structuretype #453Changelog:
NQCDynamics v1.0.3
NQCModels.jl v1.1.0
LuHertlMaurerModelrenamed toAndersonHaldaneNQCBase v1.1.0
Added
Structuretype which contains atoms, positions, cell and additional information, similar to other atomic structure manipulation frameworks.This lays the groundwork to multiple dispatch off of atomic structure information, which could be used to provide plotting recipes to Makie.jl / Plots.jl in future. Related PR
NQCDInterfASE v1.1.0
Important
convert_from_ase_atomsnow outputs aStructure. Previously, it would output aTupleof(atoms, positions, cell)