diff --git a/src/quacc/recipes/espresso/_base.py b/src/quacc/recipes/espresso/_base.py index d1a3ea5bdf..c9fbc61a37 100644 --- a/src/quacc/recipes/espresso/_base.py +++ b/src/quacc/recipes/espresso/_base.py @@ -76,7 +76,7 @@ def run_and_summarize( RunSchema Dictionary of results from [quacc.schemas.ase.summarize_run][] """ - atoms = _prepare_atoms( + atoms = prepare_atoms( atoms=atoms, preset=preset, template=template, @@ -86,7 +86,7 @@ def run_and_summarize( parallel_info=parallel_info, ) - updated_copy_files = _prepare_copy( + updated_copy_files = prepare_copy( copy_files=copy_files, calc_params=atoms.calc.user_calc_params, binary=atoms.calc.template.binary, @@ -159,7 +159,7 @@ def run_and_summarize_opt( RunSchema Dictionary of results from [quacc.schemas.ase.summarize_run][] """ - atoms = _prepare_atoms( + atoms = prepare_atoms( atoms=atoms, preset=preset, template=template, @@ -169,7 +169,7 @@ def run_and_summarize_opt( parallel_info=parallel_info, ) - updated_copy_files = _prepare_copy( + updated_copy_files = prepare_copy( copy_files=copy_files, calc_params=atoms.calc.user_calc_params, binary=atoms.calc.template.binary, @@ -186,7 +186,7 @@ def run_and_summarize_opt( ) -def _prepare_atoms( +def prepare_atoms( atoms: Atoms | None = None, preset: str | None = None, template: EspressoTemplate | None = None, @@ -252,7 +252,7 @@ def _prepare_atoms( return atoms -def _prepare_copy( +def prepare_copy( copy_files: ( SourceDirectory | list[SourceDirectory]