quacc – The Quantum Accelerator

Added

• New elastic workflows for MLIPs and EMT

Changed

• The existing elastic workflow has been completely overhauled so that it is more practical to use. This also comes with breaking changes as a result since the recipe is completely new.
• The results dictionary returned at the end of the run has been modified, such that the structure metadata is now put under the structure_metadata key rather than the root level of the dictionary. Should this breaking change prove undesirable by the community, it can be reverted.

Fixed

• Fixed various type hints

What's Changed

• pre-commit autoupdate by @pre-commit-ci in https://github.com/Quantum-Accelerators/quacc/pull/2689
• minor updates to docs to include fairchem mlp options by @zulissimeta in https://github.com/Quantum-Accelerators/quacc/pull/2692
• Bump monty from 2025.1.9 to 2025.3.3 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2691
• Bump phonopy from 2.37.1 to 2.38.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2690
• Bump parsl[monitoring] from 2025.2.24 to 2025.3.3 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2696
• Bump prefect[dask] from 3.2.9 to 3.2.11 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2698
• Bump covalent from 0.237.0rc0 to 0.238.0rc0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2697
• Simplify huggingface downloads by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2699
• Bump maggma from 0.71.4 to 0.71.5 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2700
• Freeze arguments to pick_calculator by @zulissimeta in https://github.com/Quantum-Accelerators/quacc/pull/2695
• Type hint fixes by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2702
• Extend elastic properties to MLPs, and include elastic property analysis by @zulissimeta in https://github.com/Quantum-Accelerators/quacc/pull/2693
• BREAKING: Modify AtomSchema by putting root level structure/molecule metadata one level deeper by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2708
• Refactor get_spin_multiplicity_attribute by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2711
• Refactor slabs handling by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2712
• Update custodian imports by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2714
• Bump mace-torch from 0.3.10 to 0.3.12 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2716
• Update results_to_db type hints by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2715
• Refactor elastic tensor flows by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2720
• Bump parsl[monitoring] from 2025.3.3 to 2025.3.10 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2719
• Bump redun from 0.25.0 to 0.26.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2718
• Do not modify dictionaries in place by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2721
• Revert #2715 by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2722

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.12.3...v0.13.0