From 396bdc8ffc57afa752b72f523c183a3b2bdf5a61 Mon Sep 17 00:00:00 2001 From: Shoubhik Maiti Date: Mon, 27 Nov 2023 20:32:03 +0000 Subject: [PATCH] pr suggestions 1 --- autode/opt/coordinates/internals.py | 11 +++-------- autode/opt/coordinates/primitives.py | 8 ++++---- 2 files changed, 7 insertions(+), 12 deletions(-) diff --git a/autode/opt/coordinates/internals.py b/autode/opt/coordinates/internals.py index fb181dacc..9e7462e16 100644 --- a/autode/opt/coordinates/internals.py +++ b/autode/opt/coordinates/internals.py @@ -82,15 +82,10 @@ def __init__(self, *args: Any): f"from {args}. Must be primitive internals" ) - def append(self, item) -> None: + def append(self, item: Primitive) -> None: """Append an item to this set of primitives""" - if isinstance(item, Primitive): - super().append(item) - else: - raise TypeError( - f"Can only append Primitive type but" - f" {type(item)} was provided" - ) + assert isinstance(item, Primitive), "Must be a Primitive type!" + super().append(item) @property def B(self) -> np.ndarray: diff --git a/autode/opt/coordinates/primitives.py b/autode/opt/coordinates/primitives.py index 4b89d9b0a..3c3c69867 100644 --- a/autode/opt/coordinates/primitives.py +++ b/autode/opt/coordinates/primitives.py @@ -48,7 +48,7 @@ def _cross_vec3( def _get_vars_from_atom_idxs( - *args, + *args: int, x: "CartesianCoordinates", deriv_order: int, ) -> List["VectorHyperDual"]: @@ -65,13 +65,13 @@ def _get_vars_from_atom_idxs( Returns: (list[VectorHyperDual]): A list of differentiable variables """ - assert all(isinstance(atom, int) and atom >= 0 for atom in args) + assert all(isinstance(idx, int) and idx >= 0 for idx in args) # get positions in the flat Cartesian array _x = x.ravel() cart_idxs = [] - for atom in args: + for atom_idx in args: for k in range(3): - cart_idxs.append(3 * atom + k) + cart_idxs.append(3 * atom_idx + k) return get_differentiable_vars( values=[_x[idx] for idx in cart_idxs], symbols=[str(idx) for idx in cart_idxs],