diff --git a/Modules/Cluster.py b/Modules/Cluster.py index ede278b5..0664914b 100644 --- a/Modules/Cluster.py +++ b/Modules/Cluster.py @@ -1607,6 +1607,8 @@ 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] @@ -1620,6 +1622,7 @@ 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()