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Added the way of doing resources
1 parent dd5cf07 commit 359e420

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Lines changed: 2 additions & 1 deletion

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Modules/Cluster.py

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1510,7 +1510,8 @@ def compute_single_jobarray(jobs_id, calc):
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if not is_success:
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continue
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ensemble.all_properties[num].update(res)
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res_only_extra = [res[x] for x in res if x not in ["energy", "forces", "stress", "structure"]]
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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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if get_stress:

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