BUG: Rework LAMMPS calls

TheochemUI / eOn

eOn v3 and beyond

https://theochemui.github.io/eOn/

BSD 3-Clause "New" or "Revised" License

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BUG: Rework LAMMPS calls #158

Closed HaoZeke closed 1 month ago

HaoZeke commented 1 month ago

@apenat this, with the documentation works for the examples/akmc-fe-lammps and should work for QUIP (need an input file set for pair quip to test).

HaoZeke commented 1 month ago

Merging in for now.