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.

        Notes
        -----
        The following files are generated:

        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_param : 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] }

        Notes
        -----
        The following files are generated:
        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