v1.0.7

Added

• OMC static recipe
• OMat static recipe

Fixed

• Various dependency updates

What's Changed

• Bump phonopy from 2.43.2 to 2.43.5 by @dependabot[bot] in #2988
• Bump pydantic from 2.12.2 to 2.12.3 by @dependabot[bot] in #2987
• Bump psutil from 7.1.0 to 7.1.1 by @dependabot[bot] in #2986
• Bump prefect[dask] from 3.4.23 to 3.4.24 by @dependabot[bot] in #2984
• Bump psutil from 7.1.1 to 7.1.2 by @dependabot[bot] in #2996
• Bump fairchem-core from 2.9.0 to 2.10.0 by @dependabot[bot] in #2995
• Bump parsl[monitoring] from 2025.10.13 to 2025.10.20 by @dependabot[bot] in #2991
• Bump actions/upload-artifact from 4 to 5 by @dependabot[bot] in #2992
• Bump ruamel-yaml from 0.18.15 to 0.18.16 by @dependabot[bot] in #2994
• Bump actions/download-artifact from 5 to 6 by @dependabot[bot] in #2997
• Bump pydantic from 2.12.2 to 2.12.3 by @dependabot[bot] in #2993
• Bump prefect[dask] from 3.4.24 to 3.4.25 by @dependabot[bot] in #2998
• pre-commit autoupdate by @pre-commit-ci[bot] in #2999
• Bump covalent-cloud from 1.4.1 to 1.4.2 by @dependabot[bot] in #3001
• Bump psutil from 7.1.2 to 7.1.3 by @dependabot[bot] in #3003
• Bump parsl[monitoring] from 2025.10.20 to 2025.10.27 by @dependabot[bot] in #3002
• Bump phonopy from 2.43.5 to 2.43.6 by @dependabot[bot] in #3000
• Bump prefect[dask] from 3.4.25 to 3.5.0 by @dependabot[bot] in #3004
• Bump jobflow from 0.2.0 to 0.2.1 by @dependabot[bot] in #3008
• Bump pydantic from 2.12.3 to 2.12.4 by @dependabot[bot] in #3009
• Bump prefect[dask] from 3.5.0 to 3.6.1 by @dependabot[bot] in #3011
• Bump dask[distributed] from 2025.10.0 to 2025.11.0 by @dependabot[bot] in #3012
• Bump parsl[monitoring] from 2025.10.27 to 2025.11.3 by @dependabot[bot] in #3013
• Bump pydantic-settings from 2.11.0 to 2.12.0 by @dependabot[bot] in #3010
• Update matgl dependency version in requirements by @Andrew-S-Rosen in #3015
• Bump parsl[monitoring] from 2025.11.3 to 2025.11.10 by @dependabot[bot] in #3017
• Bump prefect[dask] from 3.6.1 to 3.6.2 by @dependabot[bot] in #3018
• Bump fairchem-core from 2.10.0 to 2.11.0 by @dependabot[bot] in #3020
• Bump frozendict from 2.4.6 to 2.4.7 by @dependabot[bot] in #3021
• Bump pydantic from 2.12.3 to 2.12.4 by @dependabot[bot] in #3022
• Bump matgl from 1.3.0 to 2.0.2 by @dependabot[bot] in #3019
• Fix (de)serialization of Phonopy by @Andrew-S-Rosen in #3023
• Bump phonopy from 2.43.6 to 2.44.0 by @dependabot[bot] in #3024
• Add new method for converting input generators by @Andrew-S-Rosen in #3025
• Add an OMat static recipe by @Andrew-S-Rosen in #3026
• Refactor CI by @Andrew-S-Rosen in #3028
• Add an OMC static recipe by @sihoonchoi in #3027
• Bump fairchem-core from 2.11.0 to 2.12.0 by @dependabot[bot] in #3030
• Bump redun from 0.32.0 to 0.35.0 by @dependabot[bot] in #3032
• Bump parsl[monitoring] from 2025.11.10 to 2025.11.17 by @dependabot[bot] in #3031
• Bump actions/checkout from 5 to 6 by @dependabot[bot] in #3033
• Bump prefect[dask] from 3.6.2 to 3.6.4 by @dependabot[bot] in #3034
• Bump pydantic from 2.12.4 to 2.12.5 by @dependabot[bot] in #3035
• Bump matgl from 2.0.2 to 2.0.4 by @dependabot[bot] in #3036
• Bump parsl[monitoring] from 2025.11.17 to 2025.11.24 by @dependabot[bot] in #3037
• Automatically swap CREATE_UNIQUE_DIR for covalent by @Andrew-S-Rosen in #3042
• pre-commit autoupdate by @pre-commit-ci[bot] in #3043
• Bump parsl[monitoring] from 2025.11.24 to 2025.12.1 by @dependabot[bot] in #3044
• Bump to python 3.11 as minimum by @Andrew-S-Rosen in #3047
• Update emmet-core version to 0.86.1 by @Andrew-S-Rosen in #3046
• Bump atomate2 from 0.0.21 to 0.0.23 by @dependabot[bot] in #3045

New Contributors

• @sihoonchoi made their first contribution in #3027

Full Changelog: v1.0.6...v1.0.7

v1.0.6

[1.0.6]

Changed

• Changed the default SYMPREC in the VASP relax_job to 1e-6 instead of 1e-8

What's Changed

• Minor kwarg cleanup by @Andrew-S-Rosen in #2967
• Update custodian dependency version by @Andrew-S-Rosen in #2968
• Bump fairchem-core from 2.7.1 to 2.9.0 by @dependabot[bot] in #2969
• Bump covalent-cloud from 1.4.0 to 1.4.1 by @dependabot[bot] in #2975
• Bump parsl[monitoring] from 2025.9.29 to 2025.10.6 by @dependabot[bot] in #2974
• Bump prefect[dask] from 3.4.22 to 3.4.23 by @dependabot[bot] in #2971
• Bump emmet-core from 0.85.0 to 0.85.1 by @dependabot[bot] in #2972
• Bump pydantic from 2.11.10 to 2.12.1 by @dependabot[bot] in #2973
• Bump pydantic from 2.12.1 to 2.12.2 by @dependabot[bot] in #2978
• Refactor convergence check to include gradient handling by @Andrew-S-Rosen in #2977
• Bump parsl[monitoring] from 2025.10.6 to 2025.10.13 by @dependabot[bot] in #2979
• Bump dask[distributed] from 2025.9.1 to 2025.10.0 by @dependabot[bot] in #2980
• Bump pymatgen from 2025.6.14 to 2025.10.7 by @dependabot[bot] in #2970
• fix: update pytest-cov to >=7.0 and remove redundant coverage combine by @AitElBadaoui in #2976
• Bump shakenbreak from 3.4.2 to 3.4.3 by @dependabot[bot] in #2982
• Update symprec value from 1e-8 to 1e-6 in relax_job by @Andrew-S-Rosen in #2983

Full Changelog: v1.0.5...v1.0.6

v1.0.5

Fixed

• Fixed bug when trying to use Custodian to run a single-point VASP calculation on an Atoms object with constraints
• Fixed various type hints

What's Changed

• Clean up unbound lint warnings by @Andrew-S-Rosen in #2937
• Bump fairchem-core from 2.4.0 to 2.6.0 by @dependabot[bot] in #2945
• Bump psutil from 6.1.1 to 7.1.0 by @dependabot[bot] in #2939
• Bump dask[distributed] from 2025.9.0 to 2025.9.1 by @dependabot[bot] in #2943
• Bump prefect[dask] from 3.4.18 to 3.4.19 by @dependabot[bot] in #2941
• Bump parsl[monitoring] from 2025.9.8 to 2025.9.15 by @dependabot[bot] in #2944
• Bump redun from 0.28.0 to 0.32.0 by @dependabot[bot] in #2940
• Bump pydantic-settings from 2.10.1 to 2.11.0 by @dependabot[bot] in #2947
• Bump covalent-cloud from 1.2.0 to 1.3.0 by @dependabot[bot] in #2948
• Bump prefect[dask] from 3.4.19 to 3.4.20 by @dependabot[bot] in #2949
• Bump fairchem-core from 2.6.0 to 2.7.1 by @dependabot[bot] in #2952
• Bump parsl[monitoring] from 2025.9.15 to 2025.9.22 by @dependabot[bot] in #2955
• Bump jobflow-remote[gui] from 0.1.7 to 0.1.8 by @dependabot[bot] in #2951
• Bump emmet-core from 0.84.9 to 0.84.10 by @dependabot[bot] in #2953
• Bump pymatgen-analysis-defects from 2025.1.18 to 2025.9.26 by @dependabot[bot] in #2954
• Simplify conda package installation by @Andrew-S-Rosen in #2958
• Reduce cores per node from 128 to 112 in docs by @Andrew-S-Rosen in #2959
• Bump covalent-cloud from 1.3.0 to 1.4.0 by @dependabot[bot] in #2961
• Bump emmet-core from 0.84.10 to 0.85.0 by @dependabot[bot] in #2963
• Bump parsl[monitoring] from 2025.9.22 to 2025.9.29 by @dependabot[bot] in #2962
• Bump prefect[dask] from 3.4.20 to 3.4.22 by @dependabot[bot] in #2964
• Bump pydantic from 2.11.9 to 2.11.10 by @dependabot[bot] in #2965
• pre-commit autoupdate by @pre-commit-ci[bot] in #2960
• Remove constraint check for Custodian by @Andrew-S-Rosen in #2966

Full Changelog: v1.0.4...v1.0.5

v1.0.4

[1.0.4]

Added

• A MatPES-compatible job

Changed

• Set ALGO = Normal for DefaultSetHybrid instead of ALGO = All
• When ALGO = All in VASP, ISEARCH is set to 1 per the VASP manual.

Fixed

• Fixed various type hints

Removed

• Removed the deprecated Rosen sets

Full Changelog: v1.0.3...v1.0.4

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