metatomic_c_abi.h

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#pragma once
 
#include <stddef.h>
 
#ifdef __cplusplus
extern "C" {
#endif
 
#ifdef _WIN32
#ifdef RGPOT_MTA_ENGINE_BUILD
#define RGPOT_MTA_API __declspec(dllexport)
#else
#define RGPOT_MTA_API __declspec(dllimport)
#endif
#else
#define RGPOT_MTA_API __attribute__((visibility("default")))
#endif
 
typedef struct RgpotMtaPot RgpotMtaPot;

typedef struct RgpotMtaConfig {
  const char *model_path;
  const char *device;
  const char *length_unit;
  const char *extensions_directory;
  int check_consistency;
  double uncertainty_threshold;
  const char *dtype_override;
  int random_rotation;
  long n_symmetry_rotations;
  int so3_probe_scatter;
  int torch_determinism_strict; 
} RgpotMtaConfig;
 
#define RGPOT_MTA_ABI_VERSION 1
 
RGPOT_MTA_API int rgpot_mta_abi_version(void);
 
RGPOT_MTA_API RgpotMtaPot *rgpot_mta_create(const RgpotMtaConfig *cfg,
                                            char *errbuf, size_t errlen);
 
RGPOT_MTA_API void rgpot_mta_destroy(RgpotMtaPot *pot);

RGPOT_MTA_API int rgpot_mta_force(RgpotMtaPot *pot, long nAtoms,
                                  const double *positions, const int *atomicNrs,
                                  double *forces, double *energy,
                                  double *variance, const double *box);
 
RGPOT_MTA_API int rgpot_mta_available(void);
 
#ifdef __cplusplus
}
#endif