Source code for ai2_kit.main

from fire import Fire




class Group:
    def __init__(self, items: dict, doc: str = '') -> None:
        self.__doc__ = doc
        self.__dict__.update(items)





class AlgorithmGroup:
    """
    Algorithms for specific domains.
    """



    def proton_transfer(self):
        """
        Proton transfer analysis toolkit.
        """
        from ai2_kit.algorithm import proton_transfer
        return proton_transfer.cli_entry




    def aosa(self):
        """
        Amorphous oxides structure analysis toolkit.
        """
        from ai2_kit.algorithm import aos_analysis
        return aos_analysis.cli_entry




    def reweighting(self):
        """
        Reweightning toolkit
        """
        from ai2_kit.algorithm.reweighting import ReweightingTool
        return ReweightingTool()






class WorkflowGroup:
    """
    Workflows for specific domains.
    """

    @property
    def cll_mlp_training(self):
        from ai2_kit.workflow.cll_mlp import run_workflow
        return run_workflow

    @property
    def fep_mlp_training(self):
        from ai2_kit.workflow.fep_mlp import run_workflow
        return run_workflow




class ToolGroup:
    """
    Tools for specific domains.
    """

    @property
    def ase(self):
        from ai2_kit.tool.ase import AseTool
        return AseTool

    @property
    def dpdata(self):
        from ai2_kit.tool.dpdata import DpdataTool
        return DpdataTool

    @property
    def yaml(self):
        from ai2_kit.tool.yaml import Yaml
        return Yaml

    @property
    def batch(self):
        from ai2_kit.tool.batch import BatchTool
        return BatchTool

    @property
    def frame(self):
        from ai2_kit.tool.frame import FrameTool
        return FrameTool

    @property
    def hpc(self):
        from ai2_kit.tool.hpc import cmd_entry
        return cmd_entry

    @property
    def misc(self):
        from ai2_kit.tool.misc import cmd_entry
        return cmd_entry




class FeatureGroup:
    """
    Featuring tools for specific domains.
    """

    @property
    def catalysis(self):
        """
        Catalyst specific tools.
        """
        from ai2_kit.feat.catalysis import CmdEntries
        return CmdEntries

    @property
    def cat(self):
        """
        Shortcut for catalyst.
        """
        return self.catalysis

    @property
    def spectr(self):
        """
        Spectrum specific tools.
        """
        from ai2_kit.feat.spectrum import CmdEntries
        return CmdEntries()


ai2_kit = Group({
    'workflow': WorkflowGroup(),
    'algorithm': AlgorithmGroup(),
    'tool': ToolGroup(),
    'feat': FeatureGroup(),

}, doc="Welcome to use ai2-kit!")




def main():
    Fire(ai2_kit)



if __name__ == '__main__':
    main()