v0.21.0

v0.21.0 (2026-10-21)

This release is published under the MIT License.

Features

• Add parallelized xTB batch execution and optimization (6b2a136)

Introduce parallelized xTB batch processing methods using reusable process pools with Slurm task allocation support. Includes energy and gradient computation, as well as optional geometry optimization, to improve scalability and robustness for molecule collections.

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Detailed Changes: v0.20.0...v0.21.0