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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -1541,6 +1541,8 @@ def compute_single_jobarray(jobs_id, calc):
15411541 ensemble .all_properties [num ].update (res_only_extra )
15421542 ensemble .energies [num ] = res ["energy" ] / units ["Ry" ]
15431543 ensemble .forces [num , :, :] = res ["forces" ] / units ["Ry" ]
1544+ ensemble .force_computed [num ] = True
1545+
15441546 if get_stress :
15451547 stress = np .zeros ((3 ,3 ), dtype = np .float64 )
15461548 stress [0 ,0 ] = res ["stress" ][0 ]
@@ -1554,6 +1556,7 @@ def compute_single_jobarray(jobs_id, calc):
15541556 stress [1 ,0 ] = res ["stress" ][5 ]
15551557 # Remember, ase has a very strange definition of the stress
15561558 ensemble .stresses [num , :, :] = - stress * units ["Bohr" ]** 3 / units ["Ry" ]
1559+ ensemble .stress_computed [num ] = True
15571560 success [num ] = is_success
15581561
15591562 self .lock .release ()
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