First off, I’m really grateful and impressed for all the work put into Atomate.
I know there are some changes coming through soon to restructure the elastic workflows, but I had a couple questions in the meantime. In the elastic workflow (vasp/workflows/base/elastic.py), I’m a little lost on how I can set specific parameters for the run.
- It is convenient for the workflow to pick pseudo-potentials for you, but sometimes I need to specify what potential I want to be used. I see that the elastic.py module calls the get_wf_deformations() from deformations.py, which in turn uses TransmuterFW to generate the individual runs. There currently doesn’t appear to be any way to specify the potential used. Is there a way to take the workflow generated and modify the potential it will use? (Maybe similar to how powerups can be added or add_modify_incar?)
- Is there a way to specify the k-mesh scheme used? There are methods to specify density and a few other details, but how can I deliberately choose either Monkhorst or Gamma methods?