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Revert to previous code without plug-in interface

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This commit is contained in:
Ryan S. Elliott
2018-04-03 17:17:23 -05:00
parent 3f3bab4e71
commit af8e258ebb
4 changed files with 127 additions and 344 deletions
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210
lib/kim/KIM_LAMMPS_PlugIn.h
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@ -1,210 +0,0 @@
// 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

15
lib/kim/Makefile.lammps
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@ -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)