Enable support for Airebo

madreher / radahn

Radahn is an interactive molecular dynamic application allowing users to steer their MD simulations and getting live feedback. The framework is currently build around LAMMPS as a simulation backend and will be extended to Gromacs in the future.

MIT License

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Enable support for Airebo #33

Closed madreher closed 4 months ago

madreher commented 4 months ago

It currently not possible to run Airebo type simulation because the conversion functions are not implemented. This item requires two passes:

Update the backend to properly check the units in the Quantity object and do the necessary conversions when needed.
Update the frontend to ensure that the user inputs are tagged with the proper units and transmitted correctly to the backend.