NEBRecord can return final_chain now. #771
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bennybp
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Oct 16, 2023
| @@ -400,6 +400,7 @@ def submit_singlepoints( | |||
| opt_spec = neb_orm.specification.optimization_specification.model_dict() | |||
| qc_spec = opt_spec["qc_specification"] | |||
| qc_spec["driver"] = "hessian" | |||
| service_state.iteration = -1 | |||
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This is my only concern. This could require a database migration, but I think you are the only one using NEB for now. So it might be safe to ignore that
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Let me find a better way that can avoid a database migration.
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| neb_result_id = 0 | ||
| energy = -9999999 | ||
| for sp in singlepoints[max(singlepoints.keys())]: | ||
| if sp.properties["current energy"] > energy: | ||
| energy = sp.properties["current energy"] | ||
| neb_result_id = sp.molecule_id |
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I think could be made simpler:
max_sp = singlepoints[max_singlepoints.keys()]
sp_energies = [(sp.properties["current_energy"], sp.molecule_id) for sp in max_sp]
energy, neb_result_id = max(sp_energies)
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Description
NEBRecord can return a list of
SinglepointRecordinstances that correspond to the chain from the last NEB iteration. If optimization of the guessed transition state structure (neb result) is requested, itsSinglepointRecordwith the Hessian is saved in theNEBSinglepointwith a key value of -1.test_full_neb.pyhas been updated.Changelog description
record_models.py,record_socket.py, andtest_full_neb.pyfor the NEB service were updated.Status