Commit af8e258e authored by Ryan S. Elliott's avatar Ryan S. Elliott
Browse files

Revert to previous code without plug-in interface

parent 3f3bab4e

lib/kim/KIM_LAMMPS_PlugIn.h

deleted100644 → 0
+0 −210
Original line number Diff line number Diff line 
// Copyright 2018 Regents of the University of Minnesota

// All rights reserved.

//

// Contributing authors: Ryan S. Elliott



#define KIM_STATUS_OK 1

#define KIM_STATUS_NEIGH_ITER_PAST_END 2

#define KIM_STATUS_NEIGH_ITER_INIT_OK 3

#define KIM_STATUS_NEIGH_INVALID_REQUEST -11

#define KIM_STATUS_NEIGH_INVALID_MODE -6

#define KIM_COMPUTE_FALSE 0

#define KIM_COMPUTE_TRUE 1

#define KIM_STATUS_FAIL 0



#include "dlfcn.h"

#include "error.h"



namespace LAMMPS_NS {



class KIM_LAMMPS_PlugIn {

 public:

  ~KIM_LAMMPS_PlugIn() {};

  KIM_LAMMPS_PlugIn() : library(NULL) {};



  bool setup_kim_api_library(Error * const error);

  bool is_strictly_between_1_5_and_2_0;



  // KIM symbols

  void* library;

  int (*report_error)(int line, const char *, const char *, int);

  void (*setm_compute_by_index)(void *, int *, ...);

  int (*model_compute)(void *);

  int (*model_init)(void *);

  int (*model_reinit)(void *);

  void * (*get_sim_buffer)(void *, int *);

  void * (*get_data_by_index)(void *, int, int *);

  int (*model_destroy)(void *);

  void (*free)(void *, int *);

  int (*string_init)(void *, const char *, const char *);

  int (*is_half_neighbors)(void *, int *);

  int (*get_NBC_method)(void *, const char **);

  int (*get_index)(void *, const char *, int *);

  int (*getm_index)(void *, int *, int, ...);

  int (*get_species_code)(void *, const char *, int *);

  void (*setm_data_by_index)(void *, int *, int, ...);

  int (*set_method_by_index)(void *, int, intptr_t, void (*)());

  void (*set_sim_buffer)(void *, void *, int *);

  int (*set_data_by_index)(void *, int, intptr_t, void *);

  void (*set_compute_by_index)(void *, int, int, int*);

  int (*get_num_params)(void *, int *, int *);

  int (*get_free_parameter)(void *, const int, const char **);

  void * (*get_data)(void *, const char *, int *);

  intptr_t (*get_rank)(void *, const char *, int *);

  intptr_t (*get_shape)(void *, const char *, int *, int *);

  int (*model_info)(void *, const char *);

};





bool KIM_LAMMPS_PlugIn::setup_kim_api_library(Error * error)

{

  if (library == NULL)

  {

#ifdef KIM_INSTALL_DIR

    library = dlopen(KIM_INSTALL_DIR "/lib/libkim-api-v1.so", RTLD_NOW);

#endif



    if (library == NULL)

      library = dlopen("kim-api-v1.so", RTLD_NOW);



    if (library == NULL)

    {

      error->all(FLERR,"KIM API library cannot be found");

      return false;

    }

    else

    {

      // check for version and set is_strictly_between_1_5_and_2_0

      void * ver = dlsym(library, "KIM_API_get_version");

      if (ver == NULL)

        is_strictly_between_1_5_and_2_0 = false;

      else

        is_strictly_between_1_5_and_2_0 = true;



      std::string error_prefix("KIM API library error: ");

      // get symbols

      if (NULL == (report_error =

                   (int (*)(int, const char *, const char *, int))

                   dlsym(library, "KIM_API_report_error")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (setm_compute_by_index =

                   (void (*)(void *, int *, ...))

                   dlsym(library, "KIM_API_setm_compute_by_index")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (model_compute = (int (*)(void *))

                   dlsym(library, "KIM_API_model_compute")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (model_init = (int (*)(void *))

                   dlsym(library, "KIM_API_model_init")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (model_reinit = (int (*)(void *))

                   dlsym(library, "KIM_API_model_reinit")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_sim_buffer = (void * (*)(void *, int *))

                   dlsym(library, "KIM_API_get_sim_buffer")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_data_by_index = (void * (*)(void *, int, int *))

                   dlsym(library, "KIM_API_get_data_by_index")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (model_destroy = (int (*)(void *))

                   dlsym(library, "KIM_API_model_destroy")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (free = (void (*)(void *, int *))

                   dlsym(library, "KIM_API_free")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (string_init =

                   (int (*)(void *, const char *, const char *))

                   dlsym(library, "KIM_API_string_init")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (is_half_neighbors = (int (*)(void *, int *))

                   dlsym(library, "KIM_API_is_half_neighbors")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_NBC_method = (int (*)(void *, const char **))

                   dlsym(library, "KIM_API_get_NBC_method")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_index = (int (*)(void *, const char *, int *))

                   dlsym(library, "KIM_API_get_index")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (getm_index = (int (*)(void *, int *, int, ...))

                   dlsym(library, "KIM_API_getm_index")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_species_code =

                   (int (*)(void *, const char *, int *))

                   dlsym(library, "KIM_API_get_species_code")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (setm_data_by_index =

                   (void (*)(void *, int *, int, ...))

                   dlsym(library, "KIM_API_setm_data_by_index")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (set_method_by_index =

                   (int (*)(void *, int, intptr_t, void (*)()))

                   dlsym(library, "KIM_API_set_method_by_index")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (set_sim_buffer = (void (*)(void *, void *, int *))

                   dlsym(library, "KIM_API_set_sim_buffer")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (set_data_by_index =

                   (int (*)(void *, int, intptr_t, void *))

                   dlsym(library, "KIM_API_set_data_by_index")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (set_compute_by_index =

                   (void (*)(void *, int, int, int*))

                   dlsym(library, "KIM_API_set_compute_by_index")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_num_params = (int (*)(void *, int *, int *))

                   dlsym(library, "KIM_API_get_num_params")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_free_parameter =

                   (int (*)(void *, const int, const char **))

                   dlsym(library, "KIM_API_get_free_parameter")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_data = (void * (*)(void *, const char *, int *))

                   dlsym(library, "KIM_API_get_data")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_rank =

                   (intptr_t (*)(void *, const char *, int *))

                   dlsym(library, "KIM_API_get_rank")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (get_shape =

                   (intptr_t (*)(void *, const char *, int *, int *))

                   dlsym(library, "KIM_API_get_shape")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



      if (NULL == (model_info = (int (*)(void *, const char *))

                   dlsym(library, "KIM_API_model_info")))

        error->all(FLERR,(error_prefix + std::string(dlerror())).c_str());



    return true;

    }

  }

  else

  {

    return true;

  }

}



}  // namespace LAMMPS_NS

lib/kim/Makefile.lammps

+12 −3
Original line number Diff line number Diff line
@@ -18,6 +18,15 @@ 


include ../../lib/kim/Makefile.KIM_DIR



kim_SYSINC  = -I../../lib/kim -DKIM_INSTALL_DIR=\"$(KIM_INSTALL_DIR)\"

kim_SYSLIB  = -ldl

kim_SYSPATH =
 
ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config),)

  KIM_CONFIG_HELPER = kim-api-v1-build-config

else

  KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config

endif

ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),)

  $(error $(KIM_CONFIG_HELPER) utility is not available.  Something is wrong with your KIM API package setup)

endif



kim_SYSINC  = $(shell $(KIM_CONFIG_HELPER) --includes)

kim_SYSLIB  = $(shell $(KIM_CONFIG_HELPER) --ldlibs)

kim_SYSPATH = $(shell $(KIM_CONFIG_HELPER) --ldflags)

src/KIM/pair_kim.cpp

+111 −122

File changed.

Preview size limit exceeded, changes collapsed.

src/KIM/pair_kim.h

+4 −9
Original line number Diff line number Diff line
@@ -31,11 +31,12 @@ PairStyle(kim,PairKIM) 
#ifndef LMP_PAIR_KIM_H

#define LMP_PAIR_KIM_H



// includes from KIM & LAMMPS

class KIM_API_model;

#include "pair.h"





namespace LAMMPS_NS {

   // Forward declare KIM_LAMMPS_PlugIn

   class KIM_LAMMPS_PlugIn;



   class PairKIM : public Pair {

   public:
@@ -86,8 +87,7 @@ namespace LAMMPS_NS { 
      unit_sys lmps_units;



      // values set in set_kim_model_has_flags(), called by kim_init()

      KIM_LAMMPS_PlugIn * kim;

      void * pkim;

      KIM_API_model* pkim;

      bool kim_model_has_energy;

      bool kim_model_has_forces;

      bool kim_model_has_particleEnergy;
@@ -145,7 +145,6 @@ namespace LAMMPS_NS { 
      void set_kim_model_has_flags();

      void write_descriptor(char** test_descriptor_string);

      // static methods used as callbacks from KIM

      static void * (*kim_get_sim_buffer)(void *, int *);

      static int get_neigh(void** kimmdl, int* mode, int* request,

                           int* atom, int* numnei, int** nei1atom,

                           double** pRij);
@@ -163,10 +162,6 @@ Self-explanatory. Check the input script syntax and compare to the 
documentation for the command.  You can use -echo screen as a

command-line option when running LAMMPS to see the offending line.



E: KIM API library cannot be found



Self-explanatory.



E: Unrecognized virial argument in pair_style command



Only two options are supported: LAMMPSvirial and KIMvirial

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