Fig. 6: Schematic diagram of the code-agnostic EOS workflow.
From: Common workflows for computing material properties using different quantum engines
Schematic diagram of the implementation of the code-agnostic EquationOfStateWorkflow. The EquationOfStateWorkflow takes a number of arguments: S0 is the structure of the system at equilibrium volume and Ni are the number of volumes for which to compute the total energy. The generator_inputs will be passed directly to the inputs generator of the chosen common relax workflow implementation, which is called Ni times, once for each system volume. Note that the inset marked as “common relax workflow” corresponds directly to the schematic of the common relax workflow in Fig. 3. This highlights that the EquationOfStateWorkflow directly reuses the common relax workflow as its main building block. Which implementation of the common relax workflow is to be used is communicated to the EquationOfStateWorkflow by a single input, which is not shown for clarity. The overrides port allows an expert user to override certain inputs that are automatically determined by the generator, thus making the EquationOfStateWorkflow optionally transparent.
