ASE Class Reference

#include <ASE.h>

Inheritance diagram for ASE:

Public Member Functions
	ASE (const Parameters &a_params)
virtual	~ASE ()
void	force (long nAtoms, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box) override
bool	isThreadSafe () const noexcept override
	Whether this potential's force() can be called from multiple threads on the SAME instance.
bool	needsPerImageInstance () const noexcept override
	ASE calculators are independent objects.
Public Member Functions inherited from eonc::Potential
	Potential (PotType a_ptype)
	Potential (PotType a_ptype, const Parameters &)
	Potential (const Parameters &a_params)
virtual	~Potential ()
std::tuple< double, AtomMatrix >	get_ef (const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)
PotType	getType () const
virtual bool	isSurrogate () const noexcept
	Whether this is a surrogate (GP) potential.
virtual bool	requiresIsolatedMoleculeLayout () const noexcept
	True for molecular QM / non-PBC backends (NWChem socket, ASE ORCA/NWChem, …).
virtual bool	isSharedInstanceThreadSafe () const noexcept
	Conservative gate for sharing one Potential instance across threads.
virtual bool	supportsBatchEvaluation () const noexcept
	Whether this potential supports batched evaluation of N systems in a single call.
virtual void	forceBatch (long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes)
	Evaluate forces for N systems in a single call.

Private Attributes
size_t	counter {0}
py::module_	py_module
py::object	calculator
py::object	_calculate

Additional Inherited Members
Public Attributes inherited from eonc::Potential
std::atomic< size_t >	forceCallCounter
Protected Attributes inherited from eonc::Potential
PotType	ptype

Detailed Description

Definition at line 19 of file ASE.h.

Constructor & Destructor Documentation

ASE()

ASE::ASE

(

const Parameters &

a_params

)

Definition at line 26 of file ASE.cpp.

    : Potential(PotType::ASE_POT, a_params) {
  eonc::ensure_interpreter();
  counter = 1;
  std::string py_file = a_params.potential_options.extPotPath;
 
  // import
  try {
    // must briefly disable FPE because Python packages like Numpy causes it
    // during import
    eonc::FPEHandler fpeh;
    fpeh.eat_fpe();
 
    // Create a Python script to use importlib.util to load the module
    py::exec(R"(
            import sys
            import importlib.util
 
            def load_module_from_path(module_name, file_path):
                spec = importlib.util.spec_from_file_location(module_name, file_path)
                module = importlib.util.module_from_spec(spec)
                sys.modules[module_name] = module
                spec.loader.exec_module(module)
                return module
        )");
 
    // Prepare the module name and file path
    std::string module_name = "ase_eon";
    py::object load_module = py::globals()["load_module_from_path"];
    py_module = load_module(module_name, py_file);
 
    fpeh.restore_fpe();
 
    calculator = py_module.attr("ase_calc")();
    _calculate = py_module.attr("_calculate");
 
  } catch (const std::exception &e) {

~ASE()

virtual ASE::~ASE ( )

inlinevirtual

Definition at line 30 of file ASE.h.

                 {
    QUILL_LOG_INFO(eonc::log::get(), "[ASE] called potential {} times",
                   counter);
  }

Member Function Documentation

force()

void ASE::force ( long nAtoms, const double * R, const int * atomicNrs, double * F, double * U, double * variance, const double * box )

overridevirtual

Implements eonc::Potential.

Definition at line 64 of file ASE.cpp.

                           : Exception during Python module import: %s\n",
            e.what());
    fprintf(stderr, "%s should exist and have no errors on the Python side.\n",
            py_file.c_str());
    throw std::runtime_error(std::string("ASE calculator import failed: ") +
                             e.what());
  }
  return;
}
 
void ASE::force(long nAtoms, const double *R, const int *atomicNrs, double *F,
                double *U, double *variance, const double *box) {
  variance = nullptr;
  try {
    // TODO(rg): This is easier on the type system if Eigen::Map is used like in
    // ASE_ORCA convert arrays to Numpy arrays
    std::vector<size_t> R_shape = {static_cast<size_t>(nAtoms), 3};
    py::array_t<double> R_np(R_shape, R);
    py::array_t<int> atomicNrs_np(nAtoms, atomicNrs);
    py::array_t<double> box_np({3, 3}, box);
 
    // get energy and forces (in this order) from Python
    std::tuple<double, py::array_t<double>> py_result =
        _calculate(R_np, atomicNrs_np, box_np, calculator)
            .cast<std::tuple<double, py::array_t<double>>>();
 
    // copy the results to the output arrays
    *U = std::get<0>(py_result);
    py::array_t<double> forces = std::get<1>(py_result);
    auto buffer = forces.request();
    double *ptr = static_cast<double *>(buffer.ptr);
    std::copy(ptr, ptr + buffer.size, F);
 
  } catch (py::error_already_set &e) {
    fprintf(stderr, "ASE calculator: Python error: %s\n", e.what());
    throw std::runtime_error(std::string("ASE calculator Python error: ") +

isThreadSafe()

bool ASE::isThreadSafe ( ) const

inlinenodiscardoverridevirtualnoexcept

Whether this potential's force() can be called from multiple threads on the SAME instance.

Python-based potentials return false. Potentials with internal mutex (MetatomicPotential) return true but serialize internally – use needsPerImageInstance() to check if separate instances would enable true parallelism.

Reimplemented from eonc::Potential.

Definition at line 37 of file ASE.h.

{ return false; }

needsPerImageInstance()

bool ASE::needsPerImageInstance ( ) const

inlinenodiscardoverridevirtualnoexcept

ASE calculators are independent objects.

Most production calculators (VASP, Gaussian, ORCA, etc.) spawn subprocesses that release the GIL.

Reimplemented from eonc::Potential.

Definition at line 40 of file ASE.h.

                                                                     {
    return true;
  }

Member Data Documentation

_calculate

py::object ASE::_calculate

private

Definition at line 25 of file ASE.h.

calculator

py::object ASE::calculator

private

Definition at line 24 of file ASE.h.

counter

size_t ASE::counter {0}

private

Definition at line 22 of file ASE.h.

{0};

py_module

py::module_ ASE::py_module

private

Definition at line 23 of file ASE.h.

---

The documentation for this class was generated from the following files:

• /home/runner/work/eOn/eOn/include/eon/potentials/ASE/ASE.h
• /home/runner/work/eOn/eOn/client/potentials/ASE/ASE.cpp