Calculator

Introduction

pw

The pw_calculator is the task to wrap the espresso calculator. Let’s visualize the task to find the inputs and outputs of the task.

from workgraph_collections.ase.espresso.pw import pw_calculator

task = pw_calculator()._node
task.to_html()

dos

from workgraph_collections.ase.espresso.base import dos_calculator

task = dos_calculator()._node
task.to_html()

projwfc

from workgraph_collections.ase.espresso.base import projwfc_calculator

task = projwfc_calculator()._node
task.to_html()

pp

from workgraph_collections.ase.espresso.base import pp_calculator

task = pp_calculator()._node
task.to_html()