<commit_before>from simphony.core.cuba import CUBA

from simlammps.config.pair_style import PairStyle


class ConfigurationError(RuntimeError):
    pass


class ScriptWriter(object):
    """ Writer of a LAMMPS-commands script

    The ScriptWriter generates a series of LAMMPS commands
    (that make up a LAMMPS-input script).

    The command script generated by this class can be passed to
    a LAMMPS executable as a file or string. Alternately, this
    script can be passed to the library interface of LAMMPS or
    individual commands generated by this script can be passed
    "one by one" to the library interface of LAMMPS

    """

    @staticmethod
    def get_configuration(input_data_file, output_data_file, BC, CM, SP):
        """ Return configuration command-script

        Parameters
        ----------
        input_data_file: string
            name of data file to be read at beginning of run (input)
        output_data_file: string
            name of data file to be written after run (output)
        BC : DataContainer
            container of attributes related to the boundary conditions
        CM : DataContainer
            container of attributes related to the computational method
        SP : DataContainer
            container of attributes related to the system parameters/conditions

        Returns
        -------
        command script - string
            lines of a LAMMPS command script

        """

        _check_configuration(CM)
<commit_msg>update todo documentation<commit_after>from simphony.core.cuba import CUBA

from simlammps.config.pair_style import PairStyle


class ConfigurationError(RuntimeError):
    pass


class ScriptWriter(object):
    """ Writer of a LAMMPS-commands script

    The ScriptWriter generates a series of LAMMPS commands
    (that make up a LAMMPS-input script).

    The command script generated by this class can be passed to
    a LAMMPS executable as a file or string.

    TODO: script can be passed to the library interface of LAMMPS or
    individual commands generated by this script can be passed
    "one by one" to the library interface of LAMMPS
    """

    @staticmethod
    def get_configuration(input_data_file, output_data_file, BC, CM, SP):
        """ Return configuration command-script

        Parameters
        ----------
        input_data_file: string
            name of data file to be read at beginning of run (input)
        output_data_file: string
            name of data file to be written after run (output)
        BC : DataContainer
            container of attributes related to the boundary conditions
        CM : DataContainer
            container of attributes related to the computational method
        SP : DataContainer
            container of attributes related to the system parameters/conditions

        Returns
        -------
        command script - string
            lines of a LAMMPS command script

        """

        _check_configuration(CM)

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{'dir': 'git-commits-cleaned', 'id': '4918138', 'n_tokens_mistral': 733, 'n_tokens_neox': 705, 'n_words': 321}