Source code for gnrs.core.selection

"""
Abstract base class for crystal structure selection.

This module provides the base class for implementing crystal structure selection.

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/"

import abc
from mpi4py import MPI



class SelectionABC(abc.ABC):
    """
    Abstract base class for crystal structure selection algorithms.
    
    This class defines the interface for selecting crystal structures from a pool.
    All selection implementations should inherit from this class and implement
    the abstract methods.
    """
    


    def __init__(self, comm: MPI.Comm, settings: dict) -> None:
        """Initialize the selection algorithm.
        
        Args:
            comm: MPI communicator for parallel computation
            settings: Selection settings
        """
        self.comm = comm
        self.rank = comm.Get_rank()
        self.size = comm.Get_size()
        self.is_master = self.rank == 0
        self.settings = settings




    def run(self, struct_dict: dict) -> None:
        """
        Run the selection workflow.
        
        1. Initialize
        2. Perform selection
        3. Finalize
        
        Args:
            struct_dict: Crystal structures
        """
        self.initialize()
        self.select(struct_dict)
        self.finalize()




    @abc.abstractmethod
    def initialize(self) -> None:
        """
        Initialize for selection.
        """
        pass




    @abc.abstractmethod
    def select(self, struct_dict: dict) -> None:
        """
        Perform selection on the provided structures.
        
        Args:
            struct_dict: Crystal structures
        """
        pass




    @abc.abstractmethod
    def finalize(self) -> None:
        """
        Finalize the selection.
        """
        pass