Open misaraty opened 2 months ago
If I understand correctly. I would recommend and you write a function that takes the dictionaries from your local calculations and convert it to ComputedEntry
's from pymatgen
I think that will make the subsequent steps the same.
Problem
I'd like to customize pd_entries in the FormationEnergyDiagram setup as shown below:
I have locally calculated the decomposition phases and competing phases (e.g., mp-1095013 MgGa, mp-844 POSCAR_Ca3N2, mp-1184449 POSCAR_CaMg149, mp-25 POSCAR_N2). I'm wondering if I should modify the
pd_entries
similar to this:or
Thank you!
Proposed Solution
What would be the simplest way to write
pd_entries
for locally calculated competing phases? Thank you once again!Alternatives
No response