gpetretto / aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

aiida-common-workflows

A repository to collect ideas and first implementations for common workflow interfaces across materials science codes and plugins.

The aim of the project consists in achieving a common interface for different codes to compute in an automated way common materials properties.

For a specific task (for instance the relaxation of a structure), we agree on the API of a "builder factory" (named for instance following the pattern <Code><Task>InputGenerator), i.e. a python class that is able to return an AiiDA builder containing the required inputs to submit an AiiDA process (typically a WorkChain) computing the property. With API we mean the name and signature of the methods that this "builder factory" has and its expected inputs. In other words, a line of the kind:

input_generator = <Code><Task>InputGenerator()
builder = inputs_generator.get_builder(par1, par2, ...)

should return a builder for an AiiDA process able to complete the task <Task> and the inputs of get_builder (indicated in the example with par1, par2, ...) must be the same for each <Code> (given a <Task>).

In addition to a method get_builder, the class <Code><Task>InputGenerator has additional methods, for instance to return information about the possible options available for the specific task.

Finally, the AiiDA process to be run (whose builder is return by get_builder) should return standardized outputs among different codes, for a specific task. For instance, in the case of the relaxation of a structure, all should return a StructureData node, with an output return link labeled relaxed_structure, with the final structure obtained after a relaxation.

More information for developer can be found on the wiki of this repository.