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Update kim example query and log files

This commit is contained in:
Ryan S. Elliott 2019-03-22 20:20:47 -05:00
parent 2dbc2c5916
commit 3464464ea9
5 changed files with 11 additions and 12 deletions
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3
doc/src/kim_query.txt
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@ -18,7 +18,7 @@ web_query_flags = a series of keyword=value pairs that represent the web query;
[Examples:]
kim_query latconst get_test_result test=TE_156715955670_004 model=MO_800509458712_001 &
kim_query latconst get_test_result test=TE_156715955670 model=MO_800509458712 &
prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre
[Description:]
@ -43,4 +43,3 @@ See the "Build package"_Build_package.html doc page for more info.
[Related commands:]
"pair_style kim"_pair_kim.html, "variable"_variable.html

2
examples/kim/in.query
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@ -6,6 +6,6 @@
units metal
info variables out log
kim_query latconst get_test_result test=TE_156715955670_004 species=["Al"] model=MO_800509458712_001 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
info variables out log
lattice fcc ${latconst}

12
examples/kim/log.16Aug2018.query.g++.1 → examples/kim/log.22Mar2019.query.g++.1
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@ -1,4 +1,4 @@
LAMMPS (16 Aug 2018)
LAMMPS (28 Feb 2019)
# example for performing a query to the OpenKIM test database to retrieve
# a parameter to be used in the input. here it requests the aluminium
@ -9,26 +9,26 @@ units metal
info variables out log
Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
Printed on Mon Aug 20 18:44:24 2018
Printed on Fri Mar 22 20:00:56 2019
Variable information:
Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
kim_query latconst get_test_result test=TE_156715955670_004 species=["Al"] model=MO_800509458712_001 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"]
info variables out log
Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
Printed on Mon Aug 20 18:44:24 2018
Printed on Fri Mar 22 20:00:57 2019
Variable information:
Variable[ 0]: latconst , style = string , def = 4.0320827961
Variable[ 0]: latconst , style = string , def = 4.03208274841
Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info
lattice fcc ${latconst}
lattice fcc 4.0320827961
lattice fcc 4.03208274841
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
Total wall time: 0:00:00

4
src/KIM/kim_query.cpp
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@ -52,7 +52,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
Designed for use with the kim-api-v2-2.0.0 (and newer) package
------------------------------------------------------------------------- */
#include <mpi.h>
@ -114,7 +114,7 @@ void KimQuery::command(int narg, char **arg)
varcmd[2] = value;
input->variable->set(3,varcmd);
delete[] varcmd;
delete[] value;
#else

2
src/KIM/kim_query.h
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@ -51,7 +51,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Designed for use with the kim-api-v2.0.0-beta.1 (and newer) package
Designed for use with the kim-api-v2-2.0.0 (and newer) package
------------------------------------------------------------------------- */
#ifdef COMMAND_CLASS