mkite is a suite of tools for running high-throughput materials simulations in distributed computing platforms. The mkite suite decouples the production database from client workers, facilitating scaling of simulations across heterogeneous computing environments. The infrastructure enables exploration of combinatorial materials spaces using workflows, recipes, data visualizations, and more.

Some advantages of mkite:

• It stores and organizes complex materials workflows on databases. For example, mkite allows creating workflows with more than one parent input branch (say, interfaces between solids and molecules).
• The server is agnostic to the computing environments where the tasks are performed, and the clients are unaware of the production database. This facilitates distributing the tasks across heterogeneous computing systems.
• It provides textual descriptions for workflows, and enables adapting them on-the-fly. This helps as a "lab notebook" for computational materials scientists.
• It is adaptable to many software packages and inputs. The recipe system also interacts well with other libraries, such as ASE, pymatgen, cclib, and more.

The mkite suite has several main repositories:

• mkite_core: schema and essential interfaces for mkite
• mkite_engines: message brokers for jobs in mkite
• mkite_db: Django server with the mkite toolbox for workflow management
• mkwind: job building, running, and postprocessing daemons

In addition, mkite has several "recipes" that allow specific jobs to be created. As of now, example plugins are:

• mkite_conformer: enables molecular conformer generation with RDKit
• mkite_vasp: enables running jobs with VASP (powered by Custodian).
• mkite_catalysis: provides tools for generating structures relevant for catalyst modeling (surfaces, adsorption etc).

The documentation and tutorial are available at mkite_docs.

General tutorial for mkite and its plugins are available in the main documentation.

Contributions to the entire mkite suite are welcomed. You can send a pull request or open an issue for this plugin or either of the packages in mkite. When doing so, please adhere to the Code of Conduct in the mkite suite.

The mkite package was created by Daniel Schwalbe-Koda [email protected].

The mkite suite is distributed under the following license: Apache 2.0 WITH LLVM exception.

All new contributions must be made under this license.

SPDX: Apache-2.0, LLVM-exception

LLNL-CODE-848161