Implement kim_init, kim_interactions & various updates

2019-06-22 15:21:57 -05:00
parent f81c9c5322
commit 4a22e3bf70
5 changed files with 591 additions and 377 deletions
--- a/src/KIM/kim_init.h
+++ b/src/KIM/kim_init.h
@ -0,0 +1,129 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://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),
+                         Ryan S. Elliott (UMN)
+                         Ellad B. Tadmor (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   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
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(kim_init,KimInit)
+
+#else
+
+#ifndef LMP_KIM_INIT_H
+#define LMP_KIM_INIT_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class KimInit : protected Pointers {
+ public:
+  KimInit(class LAMMPS *lmp) : Pointers(lmp) {};
+  void command(int, char **);
+ private:
+  enum model_type_enum {MO, SM};
+  model_type_enum model_type;
+  bool unit_conversion_mode;
+
+  void determine_model_type_and_units(char *, char *, char **);
+  void do_init(char *, char *, char *);
+  void do_variables(char*, char*);
+  void kim_init_log_delimiter(std::string const begin_end) const;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal kim_init command
+
+Incorrect number or kind of arguments to kim_init.
+
+E: Must use 'kim_init' command before simulation box is defined
+
+Self-explanatory.
+
+E: KIM Model does not support the requested unit system
+
+Self-explanatory.
+
+E: KIM Model does not support any lammps unit system
+
+Self-explanatory.
+
+E: KIM model name not found
+
+Self-explanatory.
+
+E: Incompatible KIM Simulator Model
+
+The requested KIM Simulator Model was defined for a different MD code
+and thus is not compatible with LAMMPS.
+
+E: Incompatible units for KIM Simulator Model
+
+The selected unit style is not compatible with the requested KIM
+Simulator Model.
+
+E: KIM Simulator Model has no Model definition
+
+There is no model definition (key: model-defn) in the KIM Simulator
+Model.  Please contact the OpenKIM database maintainers to verify
+and potentially correct this.
+
+*/