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    Tadah!LAMMPS

    This repository provides the LAMMPS library (tadah.lammps) and plugin (ML-TADAH) required to run interatomic potentials developed with Tadah!MLIP.

    Note: LAMMPS compiled with Tadah!LAMMPS is also needed for building Tadah!MLIP with hyperparameter optimization toolkit (HPO module). Please refer to the online documentation for more information.

    https://tadah.readthedocs.io/

    In the near future, we intend to distribute this plugin with the LAMMPS source code. Until then, it must be cloned from this repository. Full installation instructions are available in the online documentation. However, if you intend to only run MD simulations using Tadah! potentials, the essential steps are listed here. The installation process follows the standard steps for building LAMMPS with external plugins: https://docs.lammps.org/Build_extras.html.

    Installation Instructions

    1. Clone this repository to lammps/lib.
      The directory name must match the repository name: tadah.lammps.

      # cd to /path/to/lammps/lib
git clone https://git.ecdf.ed.ac.uk/tadah/tadah.lammps.git

    2. In lammps/src, issue the following commands:

      make lib-tadah.lammps
make yes-ml-tadah
make serial

    The first command compiles the Tadah!LAMMPS library and copies the ML-TADAH plugin to the lammps/src directory. The second command adds ML-TADAH to the list of packages compiled by LAMMPS. Finally, make serial recompiles the LAMMPS software. Please note that this command compiles a standard, non-parallel version of LAMMPS. Users are expected to adjust this as needed.