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Updated kim_commands doc to descript kim_query split mode

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This commit is contained in:
Ellad Tadmor
2019-07-09 07:35:50 -04:00
parent 1f47da6c51
commit 39c8a7de6e
1 changed files with 10 additions and 2 deletions
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12
doc/src/kim_commands.txt
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@ -14,13 +14,14 @@ kim_query command :h3
kim_init model user_units unitarg
kim_interactions typeargs
kim_query variable query_function queryargs :pre
kim_query variable formatarg query_function queryargs :pre
model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
user_units = the LAMMPS "units"_units.html style assumed in the LAMMPS input script
unitarg = {unit_conversion_mode} (optional)
typeargs = atom type to species mapping (one entry per atom type)
variable = name of a (string style) variable where the result of the query is stored
formatarg = {split} (optional)
query_function = name of the OpenKIM web API query function to be used
queryargs = a series of {keyword=value} pairs that represent the web query; supported keywords depend on the query function :ul
@ -377,7 +378,7 @@ changed to: "lattice fcc $\{a0\}*$\{_u_distance\}".
kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal
boundary p p p
kim_query latconst get_lattice_constant_hcp species=\["Zr"\] units=\["angstrom"\]
kim_query latconst split get_lattice_constant_hcp species=\["Zr"\] units=\["angstrom"\]
variable a0 equal latconst_1
variable c0 equal latconst_2
variable c_to_a equal $\{c0\}/$\{a0\}
@ -387,6 +388,13 @@ lattice custom $\{a0\} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $\{c
In this case the {kim_query} returns two arguments (since the hexagonal
close packed (hcp) structure has two independent lattice constants).
The default behavior of {kim_query} returns the result as a string
with the values separated by commas. The optional keyword {split}
separates the result values into individual variables of the form
{prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument
and {I} ranges from 1 to the number of returned values. The number and order of
the returned values is determined by the type of query performed.
In the case where a query returns multiple results, the default behavior
for {kim_query} is to split these into individual variables of the form
{prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument