From 0ac79be9e49f930ea6908214207ed81efba2569b Mon Sep 17 00:00:00 2001 From: Kisung Kang Date: Wed, 19 Jun 2024 11:15:55 +0200 Subject: [PATCH] test --- libs/lib_criteria.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/libs/lib_criteria.py b/libs/lib_criteria.py index a2b631b..8683fcc 100644 --- a/libs/lib_criteria.py +++ b/libs/lib_criteria.py @@ -138,7 +138,7 @@ def eval_uncert_all( if al_type == 'energy_max': Epot_step.append(np.array(struc_step.get_potential_energies()) - E_ref[1][zndex]) else: - print(E_ref[0]) + print(E_ref) Epot_step.append(struc_step.get_potential_energy() - E_ref[0][zndex]) F_step.append(struc_step.get_forces())