NQCD / NQCBase.jl

Base definitions of atoms, cell and unit conversions used in NQCModels.jl and NQCDynamics.jl.

MIT License

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Add PythonCall.jl support #11

Closed Alexsp32 closed 2 months ago

Alexsp32 commented 3 months ago

Currently, NQCD packages use a mixture of PyCall.jl and PythonCall.jl, particularity in the NQCD documentation.

To ensure the ASE interface is available for both packages, I've duplicated and adapted a conditionally loaded version of it for use with PythonCall.jl

ToDo

[x] Update NQCD docs to indicate that PyCall / PythonCall needs to be loaded before NQCBase is.

Alexsp32 commented 3 months ago

Documentation updated in NQCDynamics.jl#351

@reinimaurer1 Ready for review now.