From c9286b3e46b7d9275728c2b6e40cad89856d31bc Mon Sep 17 00:00:00 2001 From: shoub Date: Wed, 17 Jul 2024 22:11:44 +0100 Subject: [PATCH] bug fix --- autode/opt/optimisers/crfo.py | 2 +- tests/test_opt/test_crfo.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/autode/opt/optimisers/crfo.py b/autode/opt/optimisers/crfo.py index d5a84a0ee..32613f1fa 100644 --- a/autode/opt/optimisers/crfo.py +++ b/autode/opt/optimisers/crfo.py @@ -133,7 +133,7 @@ def _step(self) -> None: self._take_step_within_max_move(delta_s) return None - def _take_step_within_max_move(self, delta_s): + def _take_step_within_max_move(self, delta_s: np.ndarray): """ Take the step by converting internal coordinates to Cartesian coordinates, and scaling back if the maximum movement of an diff --git a/tests/test_opt/test_crfo.py b/tests/test_opt/test_crfo.py index 3988cffe4..d74b17bf3 100644 --- a/tests/test_opt/test_crfo.py +++ b/tests/test_opt/test_crfo.py @@ -424,7 +424,7 @@ def test_composite_bond_constraint(): def test_trust_radius_limits(): import autode.opt.optimisers.crfo - max_lim = autode.opt.optimisers.crfo._max_trust + max_lim = autode.opt.optimisers.crfo.MAX_TRUST opt = CRFOptimiser( maxiter=10, gtol=1e-3, etol=1e-4, init_trust=max_lim + 0.1 )