Each ingredient is a separate calculation. Ingredients make up recipes.
Each ingredient is responsible for updating its child ingredients through an update_children method.
The ingredient directory will contain:
An ingredient object (created by MAST from the input file, and accessible to MAST while MAST is running) will have:
A name, which is the full path to the ingredient’s directory and is automatically generated from information in the input file.
A dictionary of keywords, which come from the ingredient’s ingredient type in The Ingredients section.
Program-specific keywords
MAST keywords, including:
- The write method: which files the ingredient should write out before running (e.g., create the INCAR)
- The ready method: how MAST can tell if the ingredient is ready to run (often, in addition to writing its own files, an ingredient must also wait for data from its parent ingredient(s)).
- The run method: what MAST should do to run the ingredient (e.g. submit a submission script to a queue, or perform some other action)
- The complete method: how MAST can tell if the ingredient is considered complete
- The update children method: what information an ingredient passes on to its children, and how this information is passed on
A pymatgen Structure object representing the very first structure created from The Structure section.