Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches

Abstract

Clinamen2 is a versatile functional-style Python implementation of the covariance matrix adaptation evolution strategy (CMA-ES) utilizing Cholesky decomposition. On top of a problem-agnostic core algorithm, the software package offers a suite of utilities and library code enabling applications to important atomistic structure searches. Features include massively distributed computation and the BI-Population restart scheme. This article details the general code structure and introduces examples that illustrate some relevant applications for the materials science and chemistry worlds, including interfacing to density-functional-theory codes and machine-learned surrogate models. The functional design renders the code modular and adaptable, and makes the creation of interfaces to other atomistic software straightforward. Program summaryProgram Title: Clinamen2CPC Library link to program files:https://doi.org/10.17632/x7syr2txsd.1Developer's repository link:https://github.com/Madsen-s-research-group/clinamen2-public-releasesCode Ocean capsule:https://codeocean.com/capsule/4950229Licensing provisions: Apache-2.0Programming language: PythonSupplementary material:Nature of problem: Find optimal atomistic structures retaining full flexibility in the choice of the optimization target, the methodological approach and its implementation (e.g. CPU- vs. GPU-heavy calculations). Enable interfacing with relevant software, including but not limited to density-functional-theory (DFT) codes and machine-learning (ML) solutions.Solution method: The covariance matrix adaptation evolution strategy (CMA-ES) algorithm is implemented using Cholesky decompositions for efficiency. The core algorithm and application examples for specific problems are implemented in functional-style Python free of side effects, with data classes to keep track of the state of the evolution. Dask is used for job control to enable highly distributed workflows. Advanced strategies like BI-Population CMA-ES are easy to implement and illustrated in the examples.