From 5d6f070c673b676dc2a8f371b01e88444ca928ef Mon Sep 17 00:00:00 2001 From: Andrew Rosen Date: Fri, 3 Nov 2023 14:27:20 -0700 Subject: [PATCH] Add more type-hints --- src/quacc/recipes/emt/defects.py | 6 +++--- src/quacc/recipes/emt/slabs.py | 6 +++--- src/quacc/recipes/vasp/slabs.py | 12 ++++++------ 3 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/quacc/recipes/emt/defects.py b/src/quacc/recipes/emt/defects.py index f9971840c6..ea9b6e9e82 100644 --- a/src/quacc/recipes/emt/defects.py +++ b/src/quacc/recipes/emt/defects.py @@ -81,7 +81,7 @@ def bulk_to_defects_flow( if "relax_cell" not in defect_relax_kwargs: defect_relax_kwargs["relax_cell"] = False - def _make_defects(atoms): + def _make_defects(atoms: Atoms) -> list[Atoms]: return make_defects_from_bulk( atoms, defect_gen=defect_gen, @@ -90,12 +90,12 @@ def _make_defects(atoms): ) @subflow - def _relax_distributed(atoms): + def _relax_distributed(atoms: Atoms) -> list[OptSchema]: defects = _make_defects(atoms) return [relax_job(defect, **defect_relax_kwargs) for defect in defects] @subflow - def _relax_and_static_distributed(atoms): + def _relax_and_static_distributed(atoms: Atoms) -> list[RunSchema]: defects = _make_defects(atoms) return [ static_job( diff --git a/src/quacc/recipes/emt/slabs.py b/src/quacc/recipes/emt/slabs.py index b3b1d0d09a..4c3862a4fc 100644 --- a/src/quacc/recipes/emt/slabs.py +++ b/src/quacc/recipes/emt/slabs.py @@ -59,16 +59,16 @@ def bulk_to_slabs_flow( if "relax_cell" not in slab_relax_kwargs: slab_relax_kwargs["relax_cell"] = False - def _make_slabs(atoms): + def _make_slabs(atoms: Atoms) -> list[Atoms]: return make_slabs_from_bulk(atoms, **make_slabs_kwargs) @subflow - def _relax_distributed(atoms): + def _relax_distributed(atoms: Atoms) -> list[OptSchema]: slabs = _make_slabs(atoms) return [relax_job(slab, **slab_relax_kwargs) for slab in slabs] @subflow - def _relax_and_static_distributed(atoms): + def _relax_and_static_distributed(atoms: Atoms) -> list[OptSchema]: slabs = _make_slabs(atoms) return [ static_job( diff --git a/src/quacc/recipes/vasp/slabs.py b/src/quacc/recipes/vasp/slabs.py index 99562cf119..dc6457aeeb 100644 --- a/src/quacc/recipes/vasp/slabs.py +++ b/src/quacc/recipes/vasp/slabs.py @@ -186,16 +186,16 @@ def bulk_to_slabs_flow( slab_static_kwargs = slab_static_kwargs or {} make_slabs_kwargs = make_slabs_kwargs or {} - def _make_slabs(atoms): + def _make_slabs(atoms: Atoms) -> list[Atoms]: return make_slabs_from_bulk(atoms, **make_slabs_kwargs) @subflow - def _relax_distributed(atoms): + def _relax_distributed(atoms: Atoms) -> list[VaspSchema]: slabs = _make_slabs(atoms) return [slab_relax_job(slab, **slab_relax_kwargs) for slab in slabs] @subflow - def _relax_and_static_distributed(atoms): + def _relax_and_static_distributed(atoms: Atoms) -> list[VaspSchema]: slabs = _make_slabs(atoms) return [ slab_static_job( @@ -255,16 +255,16 @@ def slab_to_ads_flow( slab_static_kwargs = slab_static_kwargs or {} make_ads_kwargs = make_ads_kwargs or {} - def _make_ads_slabs(slab): + def _make_ads_slabs(slab: Atoms) -> list[Atoms]: return make_adsorbate_structures(slab, adsorbate, **make_ads_kwargs) @subflow - def _relax_distributed(slab): + def _relax_distributed(slab: Atoms) -> list[VaspSchema]: slabs = _make_ads_slabs(slab) return [slab_relax_job(slab, **slab_relax_kwargs) for slab in slabs] @subflow - def _relax_and_static_distributed(slab): + def _relax_and_static_distributed(slab: Atoms) -> list[VaspSchema]: slabs = _make_ads_slabs(slab) return [ slab_static_job(