Hi all,
If I have a Fireworks workflow from Atomate, is there a way to extract the VASP files this workflow will create and run, and which variable it will look at from the VASP calculations?
For example, if I create the following workflow (wf) using this code:
from pymatgen import Structure, Lattice, MPRester, Molecule
from pymatgen.analysis.adsorption import *
from pymatgen.core.surface import generate_all_slabs
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
import pymatgen as mg
znte_lattice = mg.Lattice.hexagonal(4.373, 10.705)
species = [“Zn”, “Zn”,“Zn”,“Te”,“Te”,“Te”]
coordinates = [[0.3606,0.0212,0.0265], [0.6606,0.6394,0.6932],[0.9788,0.3394,0.3598],
[0.0237,0.353,0.1102],
[0.3293,0.9763,0.7768],[0.647,0.6707,0.4435]]
znte = mg.Structure(znte_lattice,species=species,coords=coordinates)
slabs = generate_all_slabs(znte, max_index=1, min_slab_size=8.0,min_vacuum_size=10.0)
znte_100 = [slab for slab in slabs if slab.miller_index==(1,0,0)][0] #Use first slab with 100 surface
from atomate.vasp.workflows.base import adsorption
co = Molecule(“CO”, [[0, 0, 0], [0, 0, 1.23]])
h = Molecule(“H”, [[0, 0, 0]])
adsorbate_config = {(1,1,1):[co, h],(1,0,0):[co]}
wf = adsorption.get_wf_slab(znte_100,adsorbate_config)
``
Is there a way to see what VASP files “wf” object will create to a specific local directory? I’m pretty new to computational materials, so being able to look into these files would help me learn whats happening behind the hood, and learn VASP/DFT better. I think this would also be useful in general for people who may want to create customized workflows in the future.
Thanks!