Using built-in workflow tools

ASIMTools offers some standard tools for performing common workflows. These are:

  1. asimtools.asimmodules.sim_array.sim_array() - Run the same asimmodule with one or more specified arguments of the asimmodule iterated over. This is the most useful asimmodule and can substitute most others except chained

  2. asimtools.asimmodules.image_array.image_array() - Run the same asimmodule on multiple images, e.g. a repeat calculation on a database

  3. asimtools.asimmodules.calc_array.calc_array() - Run the same asimmodule using different calc_ids or calculator parameters based on a template. e.g. to converge cutoffs in DFT or benchmark many force fields

  4. asimtools.asimmodules.distributed.distributed() - Run multiple sim_inputs in parallel

  5. asimtools.asimmodules.chained.chained() - Run asimmodules one after the other, e.g. if step 2 results depend on step 1 etc. This allows building multi-step workflows.

  6. asimtools.asimmodules.iterative.iterative() - Run the same asimmodule over and over until some condition is reached. This asimmodule is still under active development

Examples for each type of workflow are given in the examples directory and documentation can be found in asimtools.asimmodules. They also serve as templates for you to build your own workflows directly using asimtools.job.Job() objects as an advanced user.