v1.0.3

[1.0.3]

Added

• The "old" MP recipes are back, now under the quacc.recipes.vasp.mp_legacy module

Changed

• The "new" MP recipes are moved from quacc.recipes.vasp.mp to quacc.recipes.vasp.mp24
• The MP recipes, both new and old, no longer copy CHGCARs between runs because this never did anything in the first place

Fixed

• Fixed a bug that would lead to a crash when setting Atoms=None in the MPtoASEConverter

What's Changed

• Increase robustness of MP converter by @Andrew-S-Rosen in #2903
• Update matgl dependency to use GitHub source by @Andrew-S-Rosen in #2905
• Update typing by @Andrew-S-Rosen in #2904
• Add legacy MP recipes back by @Andrew-S-Rosen in #2906

Full Changelog: v1.0.2...v1.0.3

v1.0.2

[1.0.2]

Added

• Added DefaultSetMetaGGA and DefaultSetHybrid

Changed

• Renamed DefaultSetPBE to DefaultSetGGA

Full Changelog: v1.0.1...v1.0.2

v1.0.1

[1.0.1]

Changed

• Increased the minimum version of Custodian to address some I/O issues
• Removed maggma as a core dependency since it is only for optional features

Full Changelog: v1.0.0...v1.0.1

v1.0.0

[1.0.0]

Since things are now relatively stable, I am minting v1.0.0. This also comes with minor but notable breaking changes to the default VASP YAML files, as described below.

Added

• A GenericRunner to run arbitrary commands
• D3(BJ) parameters for HSE06 in the Vasp calculator

Changed

• The default BulkSet.yaml will be removed and replaced with DefaultSetPBE.yaml. The two are extremely similar. Updates include: ALGO = Fast --> ALGO = Normal, GGA_COMPAT = False, and changing the default Yb and Eu pseudopotentials from _2 to _3.
• The SlabSet.yaml will be removed and replaced with SlabSetPBE.yaml to ensure internal consistency with the base DefaultSetPBE.yaml.
• The VASP_PRESET_MAG_DEFAULT setting has been changed from a default of 1.0 to 0.5 to prevent accidental convergence to erroneous radical states, particularly in molecular systems.
• The Materials Project recipes were updated to match the newer MP24 settings

What's Changed

• Bump matgl from 1.2.1 to 1.3.0 by @dependabot[bot] in #2878
• Remove unused code by @Andrew-S-Rosen in #2882
• Update pyproject.toml for newtonnet by @Andrew-S-Rosen in #2886
• Update MP sets for MP24 by @Andrew-S-Rosen in #2884
• Re-enable tests on Windows by @Andrew-S-Rosen in #2885
• Test Python 3.13 by @Andrew-S-Rosen in #2887
• Update CHANGELOG.md by @Andrew-S-Rosen in #2888
• Windows tests on Python 3.13 by @Andrew-S-Rosen in #2889
• Add D3(BJ) parameters for HSE06 by @Andrew-S-Rosen in #2890
• Replace copy_r which is now deprecated in monty by @Andrew-S-Rosen in #2892
• Bump custodian from 2025.5.12 to 2025.8.13 by @dependabot[bot] in #2893
• Bump maggma from 0.71.5 to 0.72.0 by @dependabot[bot] in #2894
• Bump prefect[dask] from 3.4.12 to 3.4.13 by @dependabot[bot] in #2895
• Bump typer from 0.15.4 to 0.16.1 by @dependabot[bot] in #2896
• A GenericRunner to run arbitrary commands by @tomdemeyere in #2891
• 1.0.0: Update VASP input sets by @Andrew-S-Rosen in #2883

Full Changelog: v0.17.1...v1.0.0

v0.17.1

Adds support for ASE 3.26.0 and sets this as the minimum ASE version in pyproject.toml

v0.17.0

[0.17.0]

This release includes some consolidation of YAML that most users do not interact with. It also updates a few parameters specific to the Rosen group. There should be no notable breaking changes for regular users of quacc.

Added

• Added RosenFastSetPBE.yaml, RosenFastSetR2SCAN.yaml, and setups_rosen.yaml
• The user will now be warned if they are likely to have Pulay stresses due to the use of Li_sv and ENCUT < 650

Changed

• Renamed magmoms_base.yaml to magmoms_high.yaml
• Merged the identical setups_54.yaml and setups_64.yaml files into a single setups_recommended.yaml
• The RosenSets will now use Eu_3 and Yb_3 instead of Eu_2 and Yb_2

What's Changed

• include tensornet as method in phonons.py by @blaked8619 in #2829
• Bump emmet-core from 0.84.7rc1 to 0.84.8 by @dependabot[bot] in #2830
• Bump parsl[monitoring] from 2025.6.2 to 2025.6.9 by @dependabot[bot] in #2838
• Bump pydantic from 2.11.5 to 2.11.7 by @dependabot[bot] in #2831
• Bump prefect[dask] from 3.4.0 to 3.4.6 by @dependabot[bot] in #2832
• Bump phonopy from 2.38.2 to 2.40.0 by @dependabot[bot] in #2833
• Bump pymatgen from 2025.5.28 to 2025.6.14 by @dependabot[bot] in #2835
• Bump covalent from 0.240.0rc0 to 0.240.0 by @dependabot[bot] in #2834
• Bump sevenn from 0.11.1 to 0.11.2.post1 by @dependabot[bot] in #2837
• Bump covalent-cloud from 1.0.0 to 1.2.0 by @dependabot[bot] in #2836
• Bump pydantic-settings from 2.9.1 to 2.10.0 by @dependabot[bot] in #2839
• Bump parsl[monitoring] from 2025.6.9 to 2025.6.16 by @dependabot[bot] in #2840
• Bump pydantic-settings from 2.10.0 to 2.10.1 by @dependabot[bot] in #2842
• Bump prefect[dask] from 3.4.6 to 3.4.7 by @dependabot[bot] in #2843
• Bump phonopy from 2.40.0 to 2.41.0 by @dependabot[bot] in #2844
• Bump jobflow-remote[gui] from 0.1.6 to 0.1.7 by @dependabot[bot] in #2845
• Bump parsl[monitoring] from 2025.6.16 to 2025.6.23 by @dependabot[bot] in #2846
• Bump fairchem-core from 2.2.0 to 2.3.0 by @dependabot[bot] in #2848
• Bump parsl[monitoring] from 2025.6.23 to 2025.6.30 by @dependabot[bot] in #2849
• Bump phonopy from 2.41.0 to 2.41.1 by @dependabot[bot] in #2850
• pre-commit autoupdate by @pre-commit-ci[bot] in #2847
• Bump parsl[monitoring] from 2025.6.30 to 2025.7.7 by @dependabot[bot] in #2851
• Bump dask[distributed] from 2025.5.1 to 2025.7.0 by @dependabot[bot] in #2852
• Bump redun from 0.27.0 to 0.28.0 by @dependabot[bot] in #2853
• Bump prefect[dask] from 3.4.7 to 3.4.8 by @dependabot[bot] in #2854
• CI cleanup by @Andrew-S-Rosen in #2857
• Rename setup base files by @Andrew-S-Rosen in #2858

Full Changelog: v0.16.0...v0.17.0

v0.16.0

[0.16.0]

Added

• Added support for TensorNet

Changed

• Default MLP calculators have been updated across the board: M3GNET and CHGNet now default to the MatPES PBE models, CHGNet relies on matgl, and mace-mp-0 has been renamed mace-mp to get the default model.

v0.15.5

Simplifications to FAIRChem MLP usage

v0.15.4

Modifies the Rosen Group's custom preset to use algo = "all" by default instead of "fast".

v0.15.3

[0.15.3]

Added

• Updated FAIRChem models to support UMA and redesigned FAIRChem repo