ASE_ORCA.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
#define PYBIND11_DETAILED_ERROR_MESSAGES
 
#include "eon/Potential.h"
 
#include <filesystem>
 
#include <pybind11/eigen.h>
#include <pybind11/embed.h>
#include <pybind11/pybind11.h>
 
namespace py = pybind11;
 
class ASEOrcaPot : public eonc::Potential {
 
private:
  py::object calc;
  py::object ase;
  std::filesystem::path workDir;
  size_t counter{0};
 
public:
  ASEOrcaPot(const eonc::Parameters &a_params);
  virtual ~ASEOrcaPot();
 
  // Functions
  void force(long nAtoms, const double *R, const int *atomicNrs, double *F,
             double *U, double *variance, const double *box) override;
  [[nodiscard]] bool isThreadSafe() const noexcept override { return false; }
  [[nodiscard]] bool requiresIsolatedMoleculeLayout() const noexcept override {
    return true;
  }

  [[nodiscard]] bool needsPerImageInstance() const noexcept override {
    return true;
  }
};