metatomic_c_abi.h File Reference

C ABI between Metatomic frontend and libmetatomic_engine.so. More...

#include <stddef.h>

Go to the source code of this file.

Classes
struct	RgpotMtaConfig
	Flat config (subset of MetatomicConfig). More...

Macros
#define	RGPOT_MTA_API   __attribute__((visibility("default")))
#define	RGPOT_MTA_ABI_VERSION   1

Typedefs
typedef struct RgpotMtaPot	RgpotMtaPot
typedef struct RgpotMtaConfig	RgpotMtaConfig
	Flat config (subset of MetatomicConfig).

Functions
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)
	Energy + forces.
RGPOT_MTA_API int	rgpot_mta_available (void)

Detailed Description

C ABI between Metatomic frontend and libmetatomic_engine.so.

Units: positions Angstrom, energy eV, forces eV/Angstrom (eOn/rgpot host). Mirrors the NWChem engine split: thin consumer, optional heavy torch engine.

Definition in file metatomic_c_abi.h.

Macro Definition Documentation

RGPOT_MTA_ABI_VERSION

#define RGPOT_MTA_ABI_VERSION   1

Definition at line 43 of file metatomic_c_abi.h.

RGPOT_MTA_API

#define RGPOT_MTA_API   __attribute__((visibility("default")))

Definition at line 23 of file metatomic_c_abi.h.

Typedef Documentation

RgpotMtaConfig

typedef struct RgpotMtaConfig RgpotMtaConfig

Flat config (subset of MetatomicConfig).

NULL strings => empty/default.

RgpotMtaPot

typedef struct RgpotMtaPot RgpotMtaPot

Definition at line 26 of file metatomic_c_abi.h.

Function Documentation

rgpot_mta_abi_version()

RGPOT_MTA_API int rgpot_mta_abi_version

(

void

)

Definition at line 29 of file MetatomicEngineAbi.cpp.

{ return RGPOT_MTA_ABI_VERSION; }

rgpot_mta_available()

RGPOT_MTA_API int rgpot_mta_available

(

void

)

Definition at line 30 of file MetatomicEngineAbi.cpp.

{ return 1; }

rgpot_mta_create()

RGPOT_MTA_API RgpotMtaPot * rgpot_mta_create	(	const RgpotMtaConfig *	cfg,
		char *	errbuf,
		size_t	errlen )

Definition at line 32 of file MetatomicEngineAbi.cpp.

                                             {
  if (!cfg || !cfg->model_path || !cfg->model_path[0]) {
    set_err(errbuf, errlen, "model_path required");
    return nullptr;
  }
  try {
    Parameters p;
    p.potential_options.potential = PotType::METATOMIC;
    auto &o = p.metatomic_options;
    o.model_path = cfg->model_path;
    o.device = nz(cfg->device)[0] ? cfg->device : "cpu";
    o.length_unit = nz(cfg->length_unit)[0] ? cfg->length_unit : "angstrom";
    o.extensions_directory = nz(cfg->extensions_directory);
    o.check_consistency = cfg->check_consistency != 0;
    o.uncertainty_threshold = cfg->uncertainty_threshold;
    o.deterministic = !cfg->torch_determinism_strict; // map: strict => det
    o.deterministic_strict = cfg->torch_determinism_strict != 0;
    auto pot = std::make_unique<RgpotMtaPot>();
    pot->impl = std::make_unique<MetatomicPotential>(p);
    return pot.release();
  } catch (const std::exception &e) {
    set_err(errbuf, errlen, e.what());
    return nullptr;
  } catch (...) {
    set_err(errbuf, errlen, "create failed");
    return nullptr;
  }
}

rgpot_mta_destroy()

RGPOT_MTA_API void rgpot_mta_destroy

(

RgpotMtaPot *

pot

)

Definition at line 62 of file MetatomicEngineAbi.cpp.

{ delete pot; }

rgpot_mta_force()

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 )

Energy + forces.

Returns 0 on success. variance may be NULL.

Definition at line 64 of file MetatomicEngineAbi.cpp.

                                                         {
  if (!pot || !pot->impl || !positions || !atomicNrs || !forces || !energy ||
      !box)
    return 1;
  try {
    pot->impl->force(nAtoms, positions, atomicNrs, forces, energy, variance,
                     box);
    return 0;
  } catch (...) {
    return 2;
  }
}