From d73ba9a3b45d47fb23bf1a11074a16707ef51586 Mon Sep 17 00:00:00 2001 From: Yaser Afshar Date: Wed, 17 Feb 2021 19:25:31 -0600 Subject: [PATCH] Update the 'kim param' doc with the new interface --- doc/src/kim_commands.rst | 32 +++++++++++++++++++++----------- 1 file changed, 21 insertions(+), 11 deletions(-) diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst index 47b8d3e790..1dc2625dda 100644 --- a/doc/src/kim_commands.rst +++ b/doc/src/kim_commands.rst @@ -751,11 +751,10 @@ for details). .. note:: - The *kim param get/set* commands must be preceded by *kim init*\ . - The *kim param set* command must additionally be preceded by a - *kim_interactions* command (or alternatively by a *pair_style kim* and - *pair_coeff* commands). The *kim param set* command may be used wherever a - *pair_coeff* command may occur. + The *kim param set/get* command must be preceded by a *kim_interactions* + command (or alternatively by a *pair_style kim* and *pair_coeff* commands). + The *kim param set* command may be used wherever a *pair_coeff* command may + occur. The syntax for the *kim param* command is as follows: @@ -820,11 +819,21 @@ are provided below. .. code-block:: LAMMPS - kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal + kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal ... + kim interactions Si kim param get A 1 VARA -In this case, the value of the SW *A* parameter is retrieved and placed in the +or, + +.. code-block:: LAMMPS + + ... + pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 + pair_coeff * * Si + kim param get A 1 VARA + +In these cases, the value of the SW *A* parameter is retrieved and placed in the LAMMPS variable *VARA*\ . The variable *VARA* can be used in the remainder of the input script in the same manner as any other LAMMPS variable. @@ -832,8 +841,8 @@ the input script in the same manner as any other LAMMPS variable. .. code-block:: LAMMPS - kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal ... + kim interactions Si kim param get A 1 VARA B 1 VARB In this example, it is shown how to retrieve the *A* and *B* parameters of the @@ -846,8 +855,9 @@ determined by the *formatarg* argument. .. code-block:: LAMMPS - kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal + kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... + kim interactions Te Zn Se kim param get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe In this case, *formatarg* is not specified and therefore the default @@ -868,8 +878,8 @@ lambda retrieved by the *get* operation are placed in the LAMMPS variables .. code-block:: LAMMPS - kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... + kim interactions Te Zn Se kim param get lambda 15:17 LAMS list variable LAM_VALUE index ${LAMS} label loop_on_lambda @@ -888,8 +898,8 @@ the current value of lambda. .. code-block:: LAMMPS - kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal ... + kim interactions Te Zn Se kim param get lambda 15:17 LAM split In this case, the "split" mode of *formatarg* is used. The three values