v0.23.0

v0.23.0 (2026-10-24)

This release is published under the MIT License.

Features

• Accept compare_conformers_reference in temperature analysis (bd45408)

Temperature analysis can recompute thermochemistry from a compare_conformers_reference parent the same way it does for thermo_benchmark_reference.

Co-authored-by: Cursor cursoragent@cursor.com

Refactoring

• Generalize reference job processing for multiple benchmarks (a2b9f28)

Standardized handling of thermo_benchmark_reference and thermo_reference_benchmark2 jobs by introducing _THERMO_REFERENCE_JOBS and _THERMO_REFERENCE_LABEL. Updated logs, queries, and error messages for clarity and extensibility.

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Detailed Changes: v0.22.0...v0.23.0

v0.22.0

v0.22.0 (2026-10-21)

This release is published under the MIT License.

Features

• Add picklable xTB worker for molecule energy/gradient calculation and optimization (328f88c)

Introduce xtb_worker module enabling energy and gradient computation with optional geometry optimization using isolated processes. Configurable thread limits ensure compatibility with native libraries.

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Detailed Changes: v0.21.0...v0.22.0

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

v0.20.0

v0.20.0 (2026-10-19)

This release is published under the MIT License.

Features

• Preoptimize both reference conformers at the same time (3e52859)

Co-authored-by: Cursor cursoragent@cursor.com

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Detailed Changes: v0.19.0...v0.20.0

v0.19.0

v0.19.0 (2026-10-19)

This release is published under the MIT License.

Features

• Run reference benchmark methods in parallel and keep finished rows (7ec891d)

Co-authored-by: Cursor cursoragent@cursor.com

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Detailed Changes: v0.18.0...v0.19.0

v0.18.0

v0.18.0 (2026-10-19)

This release is published under the MIT License.

Features

• Preoptimize thermo reference benchmarks with the PySCF multistep optimizer (586d434)

Co-authored-by: Cursor cursoragent@cursor.com

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Detailed Changes: v0.17.0...v0.18.0

v0.17.0

v0.17.0 (2026-10-19)

This release is published under the MIT License.

Bug Fixes

• Scan every project for completed thermo benchmark jobs (f8a58b7)

Co-authored-by: Cursor cursoragent@cursor.com

Features

• Run reference thermochemistry for both conformers in parallel (ad1bebe)

Group each basis set and functional into compare_conformers_reference so both optimizations and both thermochemistry calculations run together and the step fails if either molecule fails.

Co-authored-by: Cursor cursoragent@cursor.com

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Detailed Changes: v0.16.1...v0.17.0

v0.16.1

v0.16.1 (2026-10-18)

This release is published under the MIT License.

Bug Fixes

• Pair renamed reference calculators by creation time (c990d6b)

Co-authored-by: Cursor cursoragent@cursor.com

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Detailed Changes: v0.16.0...v0.16.1

v0.16.0

v0.16.0 (2026-10-18)

This release is published under the MIT License.

Features

• Evaluate thermo_benchmark_reference pairs in temperature analysis (5ab71d0)

Co-authored-by: Cursor cursoragent@cursor.com

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Detailed Changes: v0.15.2...v0.16.0

v0.15.2

v0.15.2 (2026-10-18)

This release is published under the MIT License.

Bug Fixes

• Use the job custom name for the ddg_reference name column (68e8bda)

Co-authored-by: Cursor cursoragent@cursor.com

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Detailed Changes: v0.15.1...v0.15.2