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Adding notes in the documentation about the possibility to override t…
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…he dimension and the boundaries.
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Jonathan Chico committed Apr 25, 2024
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Expand Up @@ -58,6 +58,8 @@ The dictionary is separated into several nested dictionaries that control differ
* ``box_tilt``: determines how [skewed the cell](https://docs.lammps.org/box.html) is, of great importance for triclinic systems (default: ``small``).
* ``groups``: list with the names of the groups to be added. The names of the possible groups are generated by the list of possible kind names generated by the structure (default: skip parameter).
* ``atom_style``: how the [atoms](https://docs.lammps.org/atom_style.html) are treated by the ``LAMMPS`` simulation.
* ``boundary``: allows to override the [boundary](https://docs.lammps.org/boundary.html) conditions as set by the AiiDA structure as they can be incompatible with what ``LAMMPS`` expects.
* ``dimension``: allows to override the [dimension](https://docs.lammps.org/dimension.html) as determined by the AiiDA structure as it is determined by the boundary conditions and this is not what ``LAMMPS`` expects.
- ``potential``: parameters related to the potential describing the system:
* ``potential_style_options``: extra parameters related to each of the possible pair styles (default: skip parameter).
* ``neighbor``: sets the parameters affecting the construction of the [neighbor list](https://docs.lammps.org/neighbor.html) (default: skip parameter).
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