ensemble_type and time_step not showing up in search for molecular dynamics workflows
See any of the entries in dataset: https://nomad-lab.eu/prod/v1/gui/dataset/id/k0FIIN93TDqcDatfaBWpXQ
In the entry archive, workflow2->method->thermodynamic_ensemble
is set correctly. According to the function get_md_provenance()
in nomad/normalizing/results.py
, ensemble_type should be assigned to this quantity.
It looks like time_step is also not being assigned properly.
@himanel1 - could you take a look at this when you have a chance?