MetatomicDynPot.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Thin host-side Potential: all torch/metatomic work happens in
** libmetatomic_pot.so via C ABI (dlopen).
*/
#pragma once
 
#include "eon/Potential.h"
#include "eon/potentials/Metatomic/metatomic_c_abi.h"
 
namespace eonc {
 
class IMetatomicLoader;
 
class MetatomicDynPot : public eonc::Potential {
public:
  explicit MetatomicDynPot(const eonc::Parameters &params);
  MetatomicDynPot(const eonc::Parameters &params, IMetatomicLoader &loader);
  ~MetatomicDynPot() override;
 
  void force(long nAtoms, const double *positions, const int *atomicNrs,
             double *forces, double *energy, double *variance,
             const double *box) override;
 
  [[nodiscard]] bool isThreadSafe() const noexcept override { return false; }
  [[nodiscard]] bool needsPerImageInstance() const noexcept override {
    return false;
  }
 
private:
  IMetatomicLoader &loader_;
  EonMtaPot *m_handle{nullptr};
};
 
} // namespace eonc