From 2b1c728794de8d46245f7c91684ea994fe8ca759 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 15 Feb 2024 08:51:10 +0100 Subject: [PATCH] Fixed the issue #193. --- Modules/Cluster.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/Modules/Cluster.py b/Modules/Cluster.py index a1efeef72..5679b4021 100644 --- a/Modules/Cluster.py +++ b/Modules/Cluster.py @@ -1541,6 +1541,8 @@ def compute_single_jobarray(jobs_id, calc): ensemble.all_properties[num].update(res_only_extra) ensemble.energies[num] = res["energy"] / units["Ry"] ensemble.forces[num, :, :] = res["forces"] / units["Ry"] + ensemble.force_computed[num] = True + if get_stress: stress = np.zeros((3,3), dtype = np.float64) stress[0,0] = res["stress"][0] @@ -1554,6 +1556,7 @@ def compute_single_jobarray(jobs_id, calc): stress[1,0] = res["stress"][5] # Remember, ase has a very strange definition of the stress ensemble.stresses[num, :, :] = -stress * units["Bohr"]**3 / units["Ry"] + ensemble.stress_computed[num] = True success[num] = is_success self.lock.release()