diff --git a/docs/source/install/installing_lammps.rst b/docs/source/install/installing_lammps.rst index 8e2da999..bbb0ea5e 100644 --- a/docs/source/install/installing_lammps.rst +++ b/docs/source/install/installing_lammps.rst @@ -3,6 +3,17 @@ 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 `_. + Prerequisites ************** @@ -14,14 +25,7 @@ to be installed on your machine. Build LAMMPS ************ -We provide a LAMMPS version compatible with the most recent MALA version -`here `_, which should always -be used with MALA. For a full overview of how to build LAMMPS, please refer to -the `official instructions `_. -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