From c9cb6e3658e66f4cf9086e9ed50232e477f7ed3e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Jun 2019 13:12:23 -0400 Subject: [PATCH] remove obsolete files --- doc/src/kim_query.txt | 47 ------------------- doc/src/kim_style.txt | 107 ------------------------------------------ 2 files changed, 154 deletions(-) delete mode 100644 doc/src/kim_query.txt delete mode 100644 doc/src/kim_style.txt diff --git a/doc/src/kim_query.txt b/doc/src/kim_query.txt deleted file mode 100644 index 84eca6e676..0000000000 --- a/doc/src/kim_query.txt +++ /dev/null @@ -1,47 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -kim_query command :h3 - -[Syntax:] - -kim_query variable query_function web_query_flags :pre - -variable = name of a (string style) variable where the result of the query is stored -query_function = name of the OpenKIM web API query function to be used -web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul - -[Examples:] - -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:] - -The kim_query command allows to retrieve properties from the OpenKIM -through a web query. The result is stored in a string style -"variable"_variable.html, the name of which must be given as the first -argument of the kim_query command. The second required argument is the -name of the actual query function (e.g. {get_test_result}). All following -arguments are parameters handed over to the web query in the format -{keyword=value}. The list of supported keywords and the type of how -the value has to be encoded depends on the query function used. This -mirrors the functionality available on the OpenKIM webpage at -"https://query.openkim.org"_https://query.openkim.org/ - -[Restrictions:] - -This command is part of the KIM package. It is only enabled if -LAMMPS was built with that package. Furthermore, its correct -functioning depends on compiling LAMMPS with libcurl support. -See the "Build package"_Build_package.html doc page for more info. - -[Related commands:] - -"pair_style kim"_pair_kim.html, "kim_style"_kim_style.html, -"variable"_variable.html diff --git a/doc/src/kim_style.txt b/doc/src/kim_style.txt deleted file mode 100644 index c24cfe8581..0000000000 --- a/doc/src/kim_style.txt +++ /dev/null @@ -1,107 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -kim_style command :h3 - -[Syntax:] - -kim_style mode args :pre - -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) -args = {unit_variables unit_style} or {unit_from unit_style} (optional):ul - -[Examples:] - -kim_style init ex_sim_model_Si_mod_tersoff unit_variables metal -kim_style define Si Si -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:] - -The kim_style command is a high-level wrapper around the -"Knowledge Base for Interatomic Models (OpenKIM)"_https://openkim.org -repository of interatomic potentials, so that they can be used by -LAMMPS scripts. It does not implement any computations directly, but -rather will generate LAMMPS input commands based on the information -retrieved from the OpenKIM repository. It is able to realize so-called -"KIM Simulator Models", which are OpenKIM repository entries of models -using native features of the simulation engine in use, i.e. LAMMPS -in this case, but it also supports realizing conventional KIM models -implicitly via generating a "pair_style kim"_pair_kim.html command -followed by a suitable "pair_coeff"_pair_coeff.html command. - -The kim_style command has two modes, {init} and {define}, indicated by -the first argument to the kim_style command. An {init} mode command -must be issued [before] the simulation box is created, while the {define} -mode version may only be used [after] the simulation box exists. Both -are required. The {init} mode version sets the model name and may issue -additional commands changing LAMMPS default settings that are required -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 -the simulation box is defined. The {kim_style define} command allows a -varying number of additional arguments. Those are used to map the atom -types in LAMMPS to the available species in the KIM model. This is -equivalent to the arguments following "pair_coeff * *" in a -"kim"_pair_kim.html pair style. Thus the commands: - -kim_style init LennardJones_Ar -kim_style define Ar :pre - -will generate the LAMMPS input commands: - -pair_style kim LennardJones_Ar -pair_coeff * * Ar :pre - -For simulator models, the generated input commands may be more complex -and require that LAMMPS is built with the required packages included. -The commands generated by the kim_style command, can be copied to the -screen or log file, through the "echo"_echo.html command. -The kim_style command will also validate, that a selected simulator -model was generated for the LAMMPS MD code and not some other software. -In addition, the version strings for LAMMPS version used for defining -the simulator model and the LAMMPS version being currently run are -printed, so that it can be tracked down, if there are any incompatible -changes to input script or command syntax between the two LAMMPS versions. - -[Restrictions:] - -This command is part of the KIM package. It is only enabled if -LAMMPS was built with that package. Furthermore, its correct -functioning depends on compiling LAMMPS with all required packages -installed that are required by the commands embedded in any KIM -simulator models used. -See the "Build package"_Build_package.html doc page for more info. - -[Related commands:] - -"pair_style kim"_pair_kim.html, "kim_query"_kim_query.html