Workflow for chemical reaction steps
A workflow ready to contain a general (computational) elementary reaction step and extract the energy, e.g. calculating adsorption energies: Fe_50 + CO_gas -> Fe_50CO, E[Fe_50CO] - E[Fe_50] - E[CO_gas]. In general, there can be m reactants and n products.
(We could also consider a reaction with a transition state, which has a 3rd intermediate state?)
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Add example data. -
Define a workflow schema with input section and yaml (reactants vs products). -
Build workflow normalizer to compute (adsorption) energies. -
Add a tester (based on the example data).
Set up jointly with @jschumann and @ladinesa .