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LAMMPS interface #111

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shyuep opened this issue Jul 20, 2023 · 1 comment

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shyuep commented Jul 20, 2023

An interface to LAMMPS for MatGL is needed. This can be done in two ways:

Using LAMMPS's experimental python plugin infrastructure. See https://github.com/lanl/hippynn/blob/development/hippynn/interfaces/lammps_interface/mliap_interface.py for an example. This would not be very efficient code but it would be the easiest to finish quickly and allow users to leverage on LAMMPS workflows.
Write a C interface to LAMMPS. This was done for the TF version of M3GNet and we can perhaps adapt that implementation.

shyuep assigned kenko911

jan-janssen commented Dec 19, 2023

What about the LAMMPS interface by advancesoftcrop https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/src/ML-M3GNET ? As far as I can see it is compatible to matgl but internally it still calls python, so the performance is presumably similar to the performance of the ASE interface.

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