document kim_style changes

This commit is contained in:
Axel Kohlmeyer
2019-06-10 17:45:07 -04:00
parent 9a428217d9
commit 664b938ed1

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@ -12,15 +12,18 @@ kim_style command :h3
kim_style mode args :pre
mode = {init model} or {define typeargs}
mode = {init model} or {define typeargs} or no mode chosen
model = name of the KIM model (KIM potential or KIM simulator model)
typeargs = atom type to species mapping (one entry per atom type) :ul
typeargs = atom type to species mapping (one entry per atom type)
args = {unit_variables unit_style} or {unit_from unit_style} (optional):ul
[Examples:]
kim_style init ex_sim_model_Si_mod_tersoff
kim_style init ex_sim_model_Si_mod_tersoff unit_variables metal
kim_style define Si Si
kim_style init LennardJones_Ar
kim_style unit_variables real
kim_style init LennardJones_Ar unit_variables metal
kim_style unit_variables real unit_from metal
kim_style define Ar :pre
[Description:]
@ -47,6 +50,21 @@ for using a selected simulator model. If needed, those settings can be
overridden. The second argument to the {kim_style init} command is the
KIM model ID.
In both modes, the keywords {unit_variables} and {unit_from} may be
added. They control the values of a set of
"internal style variables"_variable.html that can be used to convert
between different unit styles in LAMMPS. The argument to
each keyword is a LAMMPS unit style or NULL, which means to look up
the unit style from what was set with the "units"_units.html command.
Please note, that KIM simulator models will set their preferred unit style.
By default all conversion variables are set to 1.0. Converting to or
from the "lj" unit style is not supported. The following variables are defined:
_u_length
_u_mass
_u_time :ul
The {kim_style define} command will issue commands that will realize
the selected model (through generating pair_style and pair_coeff commands,
but also other commands, as required). It has to be issued [after] the