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base

Base class for runners.

BaseRunner dataclass 

BaseRunner(atoms: Atoms | None = None)

A base class for runners that sets up the calculation and cleans up the scratch directory.

Attributes:

  • atoms (Atoms | None) –

    Atoms object with calculator attached (or no Atoms object at all).

atoms class-attribute instance-attribute 

atoms: Atoms | None = None

cleanup 

cleanup() -> None

Perform cleanup operations on the runtime directory.

Returns:

  • None –
Source code in quacc/runners/_base.py 
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def cleanup(self) -> None:
    """
    Perform cleanup operations on the runtime directory.

    Returns
    -------
    None
    """
    calc_cleanup(self.atoms, self.tmpdir, self.job_results_dir)

setup 

setup(copy_files: CopyFiles | None = None) -> None

Perform setup operations on the runtime directory.

Parameters:

  • copy_files (CopyFiles | None, default: None ) –

    Files to copy to runtime directory.

Returns:

  • None –
Source code in quacc/runners/_base.py 
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def setup(self, copy_files: CopyFiles | None = None) -> None:
    """
    Perform setup operations on the runtime directory.

    Parameters
    ----------
    copy_files
        Files to copy to runtime directory.

    Returns
    -------
    None
    """
    self.tmpdir, self.job_results_dir = calc_setup(
        self.atoms, copy_files=copy_files
    )