Releases: Quantum-Accelerators/quacc
Releases · Quantum-Accelerators/quacc
v1.2.4
What's Changed
- Bump parsl from 2026.4.6 to 2026.4.13 by @dependabot[bot] in #3205
- Refactor automated parameter handling in VASP by @Andrew-S-Rosen in #3209
Full Changelog: v1.2.3...v.1.2.4
v1.2.3
What's Changed
- Bump prefect from 3.6.26 to 3.6.27 by @dependabot[bot] in #3207
- Bump pydantic-settings from 2.13.1 to 2.14.0 by @dependabot[bot] in #3204
- Add dispersion correction options to mof_off_static_job by @Andrew-S-Rosen in #3208
Full Changelog: v1.2.2...v1.2.3
v1.2.2
Added
- Added
odac_static_job
Change
- Update docs to zensical
What's Changed
- Bump codecov/codecov-action from 5 to 6 by @dependabot[bot] in #3185
- Bump parsl from 2026.3.16 to 2026.3.23 by @dependabot[bot] in #3186
- Bump dask from 2026.1.2 to 2026.3.0 by @dependabot[bot] in #3187
- Bump prefect from 3.6.23 to 3.6.24 by @dependabot[bot] in #3190
- Bump phonopy from 3.2.1 to 3.4.0 by @dependabot[bot] in #3188
- Bump fairchem-core from 2.18.1 to 2.19.0 by @dependabot[bot] in #3192
- Bump dask[distributed] from 2026.1.2 to 2026.3.0 by @dependabot[bot] in #3178
- pre-commit autoupdate by @pre-commit-ci[bot] in #3193
- Bump prefect from 3.6.24 to 3.6.25 by @dependabot[bot] in #3195
- Bump atomate2 from 0.0.23 to 0.1.1 by @dependabot[bot] in #3197
- Bump redun from 0.35.0 to 0.44.1 by @dependabot[bot] in #3196
- Bump phonopy from 3.4.0 to 3.5.0 by @dependabot[bot] in #3200
- Bump parsl from 2026.3.23 to 2026.4.6 by @dependabot[bot] in #3198
- Bump prefect from 3.6.25 to 3.6.26 by @dependabot[bot] in #3199
Full Changelog: v1.2.1...v1.2.2
v1.2.1
What's Changed
- Fix ASE CI issue by @Andrew-S-Rosen in #3138
- Prep to exercise CI by @vineetbansal in #3140
- Bump shakenbreak from 3.4.3 to 3.4.4 by @dependabot[bot] in #3142
- Bump pydantic-settings from 2.12.0 to 2.13.0 by @dependabot[bot] in #3143
- Bump phonopy from 2.47.1 to 2.48.0 by @dependabot[bot] in #3141
- Bump parsl[monitoring] from 2026.1.26 to 2026.2.9 by @dependabot[bot] in #3136
- Bump prefect[dask] from 3.6.15 to 3.6.16 by @dependabot[bot] in #3135
- Bump jobflow from 0.3.0 to 0.3.1 by @dependabot[bot] in #3134
- Pinning fairchem by @vineetbansal in #3146
- Bump prefect[dask] from 3.6.16 to 3.6.20 by @dependabot[bot] in #3150
- Bump typer from 0.17.4 to 0.24.1 by @dependabot[bot] in #3148
- Bump parsl[monitoring] from 2026.2.9 to 2026.2.16 by @dependabot[bot] in #3152
- Bump mace-torch from 0.3.14 to 0.3.15 by @dependabot[bot] in #3153
- Bump pydantic-settings from 2.13.0 to 2.13.1 by @dependabot[bot] in #3149
- Autodiscover paths in the no-engine case by @vineetbansal in #3139
- Bump monty from 2025.3.3 to 2026.2.18 by @dependabot[bot] in #3151
- pre-commit autoupdate by @pre-commit-ci[bot] in #3157
- Fix: BinningAutoBatcher/InFlightAutoBatcher ignores model.memory_scales_with by @orionarcher in #3155
- Bump actions/download-artifact from 7 to 8 by @dependabot[bot] in #3159
- Bump parsl[monitoring] from 2026.2.16 to 2026.3.2 by @dependabot[bot] in #3162
- Bump actions/upload-artifact from 6 to 7 by @dependabot[bot] in #3160
- Bump fairchem-core from 2.14.0 to 2.15.0 by @dependabot[bot] in #3161
- mkdocs -> zensical migration by @vineetbansal in #3163
- Fixes with menu generation of source by @vineetbansal in #3164
- Bump prefect[dask] from 3.6.20 to 3.6.21 by @dependabot[bot] in #3170
- Bump fairchem-core from 2.15.0 to 2.17.0 by @dependabot[bot] in #3169
- Bump phonopy from 2.48.0 to 3.0.1 by @dependabot[bot] in #3167
- Bump sevenn from 0.12.0 to 0.12.1 by @dependabot[bot] in #3166
- Claude workflow by @vineetbansal in #3171
- Force
pp="PBE"when using the PBE pseudopotentials by @Andrew-S-Rosen in #3172 - Bump actions/checkout from 4 to 6 by @dependabot[bot] in #3173
- Bump matgl from 2.0.6 to 2.1.1 by @dependabot[bot] in #3177
- Bump parsl[monitoring] from 2026.3.2 to 2026.3.9 by @dependabot[bot] in #3176
- Bump prefect[dask] from 3.6.21 to 3.6.22 by @dependabot[bot] in #3175
- Bump phonopy from 3.0.1 to 3.1.0 by @dependabot[bot] in #3174
- Bump phonopy from 3.1.0 to 3.2.1 by @dependabot[bot] in #3184
- Bump prefect[dask] from 3.6.22 to 3.6.23 by @dependabot[bot] in #3180
- Bump pymatgen-analysis-defects from 2025.9.26 to 2026.3.20 by @dependabot[bot] in #3182
- Bump parsl[monitoring] from 2026.3.9 to 2026.3.16 by @dependabot[bot] in #3181
- Bump fairchem-core from 2.17.0 to 2.18.1 by @dependabot[bot] in #3179
Full Changelog: v1.2.0...v1.2.1
v.1.2.0
Changes
- Jobflow is now fully supported!
What's Changed
- Add a workflow engine-safe way of specifying
copy_filesby @vineetbansal in #3101 - Bump parsl[monitoring] from 2026.1.12 to 2026.1.19 by @dependabot[bot] in #3119
- Bump prefect[dask] from 3.6.11 to 3.6.13 by @dependabot[bot] in #3120
- Bump emmet-core from 0.86.2 to 0.86.3 by @dependabot[bot] in #3124
- Bump seekpath from 2.2.0 to 2.2.1 by @dependabot[bot] in #3125
- Bump jobflow from 0.2.1 to 0.3.0 by @dependabot[bot] in #3126
- Bump prefect[dask] from 3.6.13 to 3.6.15 by @dependabot[bot] in #3131
- Bump parsl[monitoring] from 2026.1.19 to 2026.1.26 by @dependabot[bot] in #3128
- Bump psutil from 7.2.1 to 7.2.2 by @dependabot[bot] in #3130
- Bump dask[distributed] from 2026.1.1 to 2026.1.2 by @dependabot[bot] in #3129
- pre-commit autoupdate by @pre-commit-ci[bot] in #3123
- Delegating quacc @flow to jobflow @flow by @vineetbansal in #3016
Full Changelog: v1.1.6...v1.2.0
v1.1.6
Some minor updates to the TochSim schemas and supported properties.
What's Changed
- Torchsim calc max force by @orionarcher in #3114
- Bump prefect[dask] from 3.6.10 to 3.6.11 by @dependabot[bot] in #3115
- Bump seekpath from 2.1.0 to 2.2.0 by @dependabot[bot] in #3117
- add in missed schema update by @orionarcher in #3118
- Bump dask[distributed] from 2025.12.0 to 2026.1.1 by @dependabot[bot] in #3116
Full Changelog: v1.1.5...v1.1.6
v1.1.5
1.1.5
Added
- Improved TorchSim recipes and added tutorials
Fixed
- Fixed
copy_filesso it ignores Custodian error folders
What's Changed
- Bump prefect[dask] from 3.6.9 to 3.6.10 by @dependabot[bot] in #3106
- Bump parsl[monitoring] from 2026.1.5 to 2026.1.12 by @dependabot[bot] in #3107
- Correct call params to write_espresso_ph (changed in ase on 01/13/26) by @vineetbansal in #3111
- Automatically calculate energy, forces, stress in TorchSim + add tutorial by @orionarcher in #3110
- Move error folder check to the correct location by @Andrew-S-Rosen in #3112
New Contributors
- @vineetbansal made their first contribution in #3111
Full Changelog: v1.1.4...v1.1.5
v1.1.4
Update CHANGELOG for version 1.1.4 changes Updated changelog for version 1.1.4 with changes to VASP INCAR copilot and default arguments in matpes_static_job.
v1.1.3
[1.1.3]
Fixed
- Fixed file I/O when Jobflow is used with
run_locally(create_folders=True)
v1.1.2
Fixed
- Wrapped adsorbate positions so it appears within the unit cell when using
make_adsorbate_structures