add lammps_kokos_finalize() support to various LAMMPS wrappers and document

This commit is contained in:
Axel Kohlmeyer
2021-06-27 17:07:42 -04:00
parent 2ef47fce69
commit 9a740a4a60
6 changed files with 41 additions and 13 deletions

View File

@ -134,7 +134,10 @@ compiled with.
The :py:func:`lmp.close() <lammps.lammps.close()>` call is
optional since the LAMMPS class instance will also be deleted
automatically during the :py:class:`lammps <lammps.lammps>` class
destructor.
destructor. Instead of :py:func:`lmp.close() <lammps.lammps.close()>`
it is also possible to call :py:func:`lmp.finalize() <lammps.lammps.finalize()>`;
this will destruct the LAMMPS instance, but also finalized and release
the MPI and/or Kokkos environment if enabled and active.
Note that you can create multiple LAMMPS objects in your Python
script, and coordinate and run multiple simulations, e.g.