Source code for dpgen.auto_test.Task

from abc import ABC, abstractmethod


class Task(ABC):
    @abstractmethod
    def __init__(self,
                 inter_parameter,
                 path_to_poscar):
        """
        Constructor

        Parameters
        ----------
        inter_parameter : dict
                A dict that specifies the interaction.
        path_to_poscar : str
                The path to POSCAR. Indicating in which system the task will be initialized.
        """
        pass

    @abstractmethod
    def make_potential_files(self,
                             output_dir):
        """
        Prepare potential files for a computational task.
        For example, the VASP prepares POTCAR. 
        DeePMD prepares frozen model(s).
        IMPORTANT: Interaction should be stored in output_dir/inter.json

        Parameters
        ----------
        output_dir : str
                The directory storing the potential files.
        Outputs
        -------
        inter.json: output file
                The task information is stored in `output_dir/inter.json`
        """
        pass

    @abstractmethod
    def make_input_file(self,
                        output_dir,
                        task_type,
                        task_param):
        """
        Prepare input files for a computational task
        For example, the VASP prepares INCAR.
        LAMMPS (including DeePMD, MEAM...) prepares in.lammps.

        Parameters
        ----------
        output_dir : str
                The directory storing the input files.
        task_type : str
                Can be
                - "relaxation:": structure relaxation
                - "static": static computation calculates the energy, force... of a strcture
        task_parame: dict
                The parameters of the task.
                For example the VASP interaction can be provided with
                { "ediff": 1e-6, "ediffg": 1e-5 }
        """
        pass

    @abstractmethod
    def compute(self,
                output_dir):
        """
        Compute output of the task. 
        IMPORTANT: The output configuration should be converted and stored in a CONTCAR file.

        Parameters
        ----------
        output_dir : str
                The directory storing the input and output files.

        Returns
        -------
        result_dict: dict
                A dict that storing the result. For example:
                { "energy": xxx, "force": [xxx] }

        Outputs
        -------
        CONTCAR: output file
                The output configuration is converted to CONTCAR and stored in the `output_dir`
        """
        pass

    @property
    @staticmethod
    @abstractmethod
    def forward_files(self):
        """
        Return forward files.
        """
        pass

    @property
    @staticmethod
    @abstractmethod
    def forward_common_files(self):
        """
        Return forward common files.
        """
        pass

    @property
    @staticmethod
    @abstractmethod
    def backward_files(self):
        """
        Return backward files.
        """
        pass