Welcome to the MAterials Simulation Toolkit (MAST)!
MAST is an automated workflow manager and post-processing tool.
MAST focuses on diffusion and defect workflows that use density functional theory. It interfaces primarily with the Vienna Ab-initio Simulation Package (VASP).
However, MAST can be generalized to other workflows and codes.
MAST uses kitchen terminology to organize the materials simulation workflow.
An Ingredient is a single calculation, like a single VASP calculation resulting in a relaxed structure and energy.
A Recipe is a collection of several ingredients, including information about how the ingredients are combined together.
- As in a cooking recipe, ingredients may need to be addressed in a logical order, with some ingredients depending on other ingredients.
- The Recipe section defines this order, or workflow.
When MAST reads an input file, it creates a recipe in the $MAST_SCRATCH directory.
When MAST finds that a recipe is complete, it will move the recipe from $MAST_SCRATCH to $MAST_ARCHIVE.
Install MAST (see Installation).
Plan your workflow.
What are the single calculations you will need (Ingredients)?
Which calculations depend on each other and should be grouped into a Recipe?
What are all of the conditions for each calculation?
- Which calculations have a volume change?
- Which calculations should be run at fixed volume?
- How fine a kpoint mesh does each calculation need?
- Etc...
Run an example file (see Trying out MAST) to get a feel for how MAST works.
Copy and modify an example file for your own workflow.
Please check your output carefully, especially when setting up a new workflow.