Loading src/.gitignore +5 −2 Original line number Diff line number Diff line Loading @@ -26,6 +26,11 @@ /*_ssa.h /*_ssa.cpp /kim_query.cpp /kim_query.h /pair_kim.cpp /pair_kim.h /kokkos.cpp /kokkos.h /kokkos_type.h Loading Loading @@ -818,8 +823,6 @@ /pair_hbond_dreiding_morse.h /pair_ilp_graphene_hbn.cpp /pair_ilp_graphene_hbn.h /pair_kim.cpp /pair_kim.h /pair_kolmogorov_crespi_full.cpp /pair_kolmogorov_crespi_full.h /pair_kolmogorov_crespi_z.cpp Loading src/KIM/kim_query.cpp 0 → 100644 +116 −0 Original line number Diff line number Diff line /* ---------------------------------------------------------------------- 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) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- 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-v2.0.0-beta.1 (and newer) package ------------------------------------------------------------------------- */ #include <mpi.h> #include <cstring> #include "kim_query.h" #include "comm.h" #include "error.h" #include "input.h" #include "variable.h" using namespace LAMMPS_NS; static char *do_query(char *, char *, int, MPI_Comm); /* ---------------------------------------------------------------------- */ void KimQuery::command(int narg, char **arg) { char *model, *property, *varname, *value; if (narg != 3) error->all(FLERR,"Illegal kim_query command"); model = arg[0]; property = arg[1]; varname = arg[2]; value = do_query(model, property, comm->me, world); if (comm->me == 0) printf("property %s for model %s is %s\n",property,model,value); char **varcmd = new char*[3]; varcmd[0] = varname; varcmd[1] = (char *) "string"; varcmd[2] = value; input->variable->set(3,varcmd); delete[] varcmd; delete[] value; } char *do_query(char *model, char *property, int rank, MPI_Comm comm) { char val[512], *retval; int len; // only run query from rank 0 if (rank == 0) { // fake query strcpy(val,(const char*)"4.25"); } MPI_Bcast(val, 512, MPI_CHAR, 0, comm); len = strlen(val) + 1; retval = new char[len]; strcpy(retval,val); return retval; } src/KIM/kim_query.h 0 → 100644 +85 −0 Original line number Diff line number Diff line /* -*- 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) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- 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-v2.0.0-beta.1 (and newer) package ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS CommandStyle(kim_query,KimQuery) #else #ifndef LMP_KIM_QUERY_H #define LMP_KIM_QUERY_H #include "pointers.h" namespace LAMMPS_NS { class KimQuery : protected Pointers { public: KimQuery(class LAMMPS *lmp) : Pointers(lmp) {}; void command(int, char **); }; } #endif #endif /* ERROR/WARNING messages: */ Loading
src/.gitignore +5 −2 Original line number Diff line number Diff line Loading @@ -26,6 +26,11 @@ /*_ssa.h /*_ssa.cpp /kim_query.cpp /kim_query.h /pair_kim.cpp /pair_kim.h /kokkos.cpp /kokkos.h /kokkos_type.h Loading Loading @@ -818,8 +823,6 @@ /pair_hbond_dreiding_morse.h /pair_ilp_graphene_hbn.cpp /pair_ilp_graphene_hbn.h /pair_kim.cpp /pair_kim.h /pair_kolmogorov_crespi_full.cpp /pair_kolmogorov_crespi_full.h /pair_kolmogorov_crespi_z.cpp Loading
src/KIM/kim_query.cpp 0 → 100644 +116 −0 Original line number Diff line number Diff line /* ---------------------------------------------------------------------- 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) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- 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-v2.0.0-beta.1 (and newer) package ------------------------------------------------------------------------- */ #include <mpi.h> #include <cstring> #include "kim_query.h" #include "comm.h" #include "error.h" #include "input.h" #include "variable.h" using namespace LAMMPS_NS; static char *do_query(char *, char *, int, MPI_Comm); /* ---------------------------------------------------------------------- */ void KimQuery::command(int narg, char **arg) { char *model, *property, *varname, *value; if (narg != 3) error->all(FLERR,"Illegal kim_query command"); model = arg[0]; property = arg[1]; varname = arg[2]; value = do_query(model, property, comm->me, world); if (comm->me == 0) printf("property %s for model %s is %s\n",property,model,value); char **varcmd = new char*[3]; varcmd[0] = varname; varcmd[1] = (char *) "string"; varcmd[2] = value; input->variable->set(3,varcmd); delete[] varcmd; delete[] value; } char *do_query(char *model, char *property, int rank, MPI_Comm comm) { char val[512], *retval; int len; // only run query from rank 0 if (rank == 0) { // fake query strcpy(val,(const char*)"4.25"); } MPI_Bcast(val, 512, MPI_CHAR, 0, comm); len = strlen(val) + 1; retval = new char[len]; strcpy(retval,val); return retval; }
src/KIM/kim_query.h 0 → 100644 +85 −0 Original line number Diff line number Diff line /* -*- 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) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- 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-v2.0.0-beta.1 (and newer) package ------------------------------------------------------------------------- */ #ifdef COMMAND_CLASS CommandStyle(kim_query,KimQuery) #else #ifndef LMP_KIM_QUERY_H #define LMP_KIM_QUERY_H #include "pointers.h" namespace LAMMPS_NS { class KimQuery : protected Pointers { public: KimQuery(class LAMMPS *lmp) : Pointers(lmp) {}; void command(int, char **); }; } #endif #endif /* ERROR/WARNING messages: */
