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Fixed the issue #193. #195

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Merged
mesonepigreco merged 3 commits into from
Sep 30, 2025
Merged

Fixed the issue #193. #195

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2b1c728
Fixed the issue #193.
mesonepigreco Feb 15, 2024
9268ce3
Merge branch 'master' into cluster_computed_fix
mesonepigreco Sep 30, 2025
9f96046
Merge branch 'master' into cluster_computed_fix
mesonepigreco Sep 30, 2025
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3 changes: 3 additions & 0 deletions Modules/Cluster.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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]
Expand All @@ -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()
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