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Fixed the issue #193.
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Modules/Cluster.py

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Original file line numberDiff line numberDiff line change
@@ -1541,6 +1541,8 @@ def compute_single_jobarray(jobs_id, calc):
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ensemble.all_properties[num].update(res_only_extra)
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ensemble.energies[num] = res["energy"] / units["Ry"]
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ensemble.forces[num, :, :] = res["forces"] / units["Ry"]
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ensemble.force_computed[num] = True
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if get_stress:
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stress = np.zeros((3,3), dtype = np.float64)
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stress[0,0] = res["stress"][0]
@@ -1554,6 +1556,7 @@ def compute_single_jobarray(jobs_id, calc):
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stress[1,0] = res["stress"][5]
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# Remember, ase has a very strange definition of the stress
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ensemble.stresses[num, :, :] = -stress * units["Bohr"]**3 / units["Ry"]
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ensemble.stress_computed[num] = True
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success[num] = is_success
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self.lock.release()

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