Follow-up from "Resolve "Additional AMML properties needed for oxycat use case""
The following discussion from !110 (merged) should be addressed:
See discussion: (+5 comments)
Here the original message:
Is the energy_minimum
property only available for normal modes
task?
I thought I could get the total energy of the last geometry from the optimization.
So, in a local minimum
task, the energy
property is actually that of the final, optimized geometry?
Anyways, if I request energy_minimum
as Property of a local minimum
task, the following error message is printed:
[...]
File "/pfs/data5/home/kit/scc/an9294/vre-language/src/virtmat/language/utilities/amml.py", line 354, in get_results
props_dict[prop].append(len(vib_ene_imag) == 0)
By rodrigo.mejia on 2023-08-23T16:56:40 (imported from GitLab)
We should check whether we get the same crash/message. Then we should re-visit the docs explaining the properties and relationship with calculator task.