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RandomDefaultUser committed Jan 30, 2025
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Installing LAMMPS
==================

Every LAMMPS release released after January 23th, 2025 contains the
functionalities needed for descriptor calculation with MALA. If you are working
on a high perfomance computing cluster, check if you have a LAMMPS version
installed that may already be used with LAMMPS. Note that in order to use
GPU acceleration, you need access to a GPU version
(i.e., Kokkos enabled version) of LAMMPS. In the following, a brief overview
of how to build LAMMPS is provided. The MALA team recommends to build LAMMPS
with ``cmake``.
For a full overview of how to build LAMMPS, please refer to
the `official instructions <https://docs.lammps.org/Build.html>`_.

Prerequisites
**************

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Build LAMMPS
************

We provide a LAMMPS version compatible with the most recent MALA version
`here <https://github.com/mala-project/lammps/tree/mala>`_, which should always
be used with MALA. For a full overview of how to build LAMMPS, please refer to
the `official instructions <https://docs.lammps.org/Build.html>`_.
The MALA team recommends to build LAMMPS with ``cmake``. To do so

* Checkout https://github.com/mala-project/lammps/tree/mala_v130
* Make sure the ``mala_v130`` branch is checked out locally via ``git branch``!
* Checkout LAMMPS at https://github.com/lammps/lammps
* Inside the LAMMPS folder create a build folder (named, e.g., ``build``)
* In the ``build`` folder, configure your ``cmake`` build:
``cmake ../cmake -D OPTION1 -D OPTION2 ...``; Options for a typical LAMMPS
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