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prototype implementation for KIM wrapper command by @akohlmey

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This commit is contained in:
Yaser Afshar
2021-02-12 06:16:19 -06:00
parent 45ba0bd313
commit 856c9064fb
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src/KIM/kim_command.cpp Normal file
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
This program is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the Free
Software Foundation; either version 2 of the License, or (at your option)
any later version.
This program is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
more details.
You should have received a copy of the GNU General Public License along with
this program; if not, see <https://www.gnu.org/licenses>.
Linking LAMMPS statically or dynamically with other modules is making a
combined work based on LAMMPS. Thus, the terms and conditions of the GNU
General Public License cover the whole combination.
In addition, as a special exception, the copyright holders of LAMMPS give
you permission to combine LAMMPS with free software programs or libraries
that are released under the GNU LGPL and with code included in the standard
release of the "kim-api" under the CDDL (or modified versions of such code,
with unchanged license). You may copy and distribute such a system following
the terms of the GNU GPL for LAMMPS and the licenses of the other code
concerned, provided that you include the source code of that other code
when and as the GNU GPL requires distribution of source code.
Note that people who make modified versions of LAMMPS are not obligated to
grant this special exception for their modified versions; it is their choice
whether to do so. The GNU General Public License gives permission to release
a modified version without this exception; this exception also makes it
possible to release a modified version which carries forward this exception.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Designed for use with the kim-api-2.1.0 (and newer) package
------------------------------------------------------------------------- */
#include "kim_command.h"
#include "error.h"
// include KIM sub-command headers here
#include "kim_init.h"
#include "kim_interactions.h"
#include "kim_param.h"
#include "kim_property.h"
#include "kim_query.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
void KimCommand::command(int narg, char **arg)
{
if (narg < 1) error->all(FLERR,"Illegal kim command");
const std::string subcmd(arg[0]);
narg--;
arg++;
if (subcmd == "init") {
KimInit *cmd = new KimInit(lmp);
cmd->command(narg,arg);
} else if (subcmd == "interactions") {
KimInteractions *cmd = new KimInteractions(lmp);
cmd->command(narg,arg);
} else if (subcmd == "param") {
KimParam *cmd = new KimParam(lmp);
cmd->command(narg,arg);
} else if (subcmd == "property") {
KimProperty *cmd = new KimProperty(lmp);
cmd->command(narg,arg);
} else if (subcmd == "query") {
KimQuery *cmd = new KimQuery(lmp);
cmd->command(narg,arg);
} else error->all(FLERR,fmt::format("Unknown kim subcommand {}",subcmd));
}