diff --git a/doc/src/kim_query.txt b/doc/src/kim_query.txt index ffebe698be..be46783d82 100644 --- a/doc/src/kim_query.txt +++ b/doc/src/kim_query.txt @@ -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 - diff --git a/examples/kim/in.query b/examples/kim/in.query index 8538cac749..33272dc298 100644 --- a/examples/kim/in.query +++ b/examples/kim/in.query @@ -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} diff --git a/examples/kim/log.16Aug2018.query.g++.1 b/examples/kim/log.22Mar2019.query.g++.1 similarity index 72% rename from examples/kim/log.16Aug2018.query.g++.1 rename to examples/kim/log.22Mar2019.query.g++.1 index eb83dd84b1..034bb13bba 100644 --- a/examples/kim/log.16Aug2018.query.g++.1 +++ b/examples/kim/log.22Mar2019.query.g++.1 @@ -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 diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp index 8d400ac333..2e1f752dc1 100644 --- a/src/KIM/kim_query.cpp +++ b/src/KIM/kim_query.cpp @@ -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 @@ -114,7 +114,7 @@ void KimQuery::command(int narg, char **arg) varcmd[2] = value; input->variable->set(3,varcmd); - + delete[] varcmd; delete[] value; #else diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h index 92972d804d..ed5a7c88f3 100644 --- a/src/KIM/kim_query.h +++ b/src/KIM/kim_query.h @@ -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