Source code for gnrs.energy.aimnet

"""
This module computes the energy using AIMNet2 model.

https://github.com/isayevlab/aimnetcentral

This source code is licensed under the BSD-3-Clause license found in the
LICENSE file in the root directory of this source tree.
"""
from __future__ import annotations

__author__ = ["Yi Yang", "Rithwik Tom"]
__email__ = "yiy5@andrew.cmu.edu"
__group__ = "https://www.noamarom.com/"

from ase import Atoms

from gnrs.core.energy import EnergyCalculatorABC




class AIMNETEnergy(EnergyCalculatorABC):
    """Computes the energy using AIMNet model.

    GPU device assignment is managed by the base class via ``GPUDeviceManager``.
    Feeder ranks skip model loading entirely; only GPU workers instantiate
    the AIMNet calculator.
    """

    requires_gpu = True



    def __init__(self, *args) -> None:
        super().__init__(*args)
        if self._gpu_mgr is None or self._gpu_mgr.is_worker:
            from aimnet.calculators import AIMNet2ASE

            model = self.tsk_set.get("model", "aimnet2")
            self.calc = AIMNet2ASE(model)
            self.calc.base_calc.set_lrcoulomb_method("ewald")




    def initialize(self) -> None:
        """
        Initialize the energy calculator.
        """
        pass




    def compute(self, xtal: Atoms) -> None:
        """
        Compute the energy of the crystal.
        """
        xtal.calc = self.calc
        try:
            energy = xtal.get_potential_energy()
        except Exception:
            energy = 0
        xtal.info[self.energy_name] = energy




    def finalize(self) -> None:
        """
        Finalize the energy calculator.
        """
        pass