v1.4.0

[1.4.0]

Added

• AIMD workflows for VASP

Changed

• Changed default fmax in MLIP relaxations to 0.01 eV/A instead of 0.05 eV/A
• Changed default functional in ORCA jobs to wb97m-d4rev

What's Changed

• Bump phonopy from 4.1.0 to 4.2.2 by @dependabot[bot] in #3298
• Bump prefect from 3.7.6.dev1 to 3.7.6.dev3 by @dependabot[bot] in #3299
• Update Python version to 3.13 in workflow by @Andrew-S-Rosen in #3301
• Update Python version to 3.13 in workflow by @Andrew-S-Rosen in #3302
• Change default fmax value from 0.05 to 0.01 by @Andrew-S-Rosen in #3303
• Bump protobuf from 6.33.6 to 7.35.1 by @dependabot[bot] in #3305
• Bump prefect from 3.7.6.dev3 to 3.7.6.dev4 by @dependabot[bot] in #3304
• Bump typer from 0.25.1 to 0.26.8 by @dependabot[bot] in #3307
• Bump prefect from 3.7.6.dev4 to 3.7.6 by @dependabot[bot] in #3308
• Refactor parameter comparison logic in params.py by @Andrew-S-Rosen in #3309
• Bump phonopy from 4.2.2 to 4.3.0 by @dependabot[bot] in #3310
• Bump ray from 2.55.1 to 2.56.0 by @dependabot[bot] in #3311
• Bump phonopy from 4.3.0 to 4.3.1 by @dependabot[bot] in #3312
• Bump parsl from 2026.6.1 to 2026.6.29 by @dependabot[bot] in #3313
• Bump rootstock from 0.9.2 to 0.9.3 by @dependabot[bot] in #3314
• Bump prefect from 3.7.6 to 3.7.7 by @dependabot[bot] in #3315
• pre-commit autoupdate by @pre-commit-ci[bot] in #3316
• Bump rootstock from 0.9.3 to 0.9.5 by @dependabot[bot] in #3317
• Bump dask from 2026.6.0 to 2026.7.0 by @dependabot[bot] in #3318
• Change exchange-correlation functional default to wb97m-d4rev in ORCA by @Andrew-S-Rosen in #3320
• Bump parsl from 2026.6.29 to 2026.7.6 by @dependabot[bot] in #3324
• Bump atomate2 from 0.1.4 to 0.1.5 by @dependabot[bot] in #3325
• Bump rootstock from 0.9.5 to 0.9.7 by @dependabot[bot] in #3322
• Bump prefect from 3.7.7 to 3.7.8 by @dependabot[bot] in #3323
• Bump tblite from 0.6.0 to 0.7.0 by @dependabot[bot] in #3321
• Refactor run_and_summarize call for QMOF by @Andrew-S-Rosen in #3327
• Feat/vasp aimd by @Yu-liang-Shi in #3326

New Contributors

• @Yu-liang-Shi made their first contribution in #3326

Full Changelog: v1.3.2...v1.4.0

v1.3.2

What's Changed

• Update requirements.txt by @Andrew-S-Rosen in #3289
• Specify qcelemental version in requirements installation by @Andrew-S-Rosen in #3292
• Modify dispersion parameters in mof_off.py by @Andrew-S-Rosen in #3290
• Bump pydantic-settings from 2.14.1 to 2.14.2 by @dependabot[bot] in #3288
• Bump prefect from 3.7.5.dev5 to 3.7.6.dev1 by @dependabot[bot] in #3287
• Bump actions/checkout from 6 to 7 by @dependabot[bot] in #3294
• Bump maggma from 0.72.1 to 0.74.0 by @dependabot[bot] in #3295
• Overhaul parameter swapping by @Andrew-S-Rosen in #3293
• Do not automatically set ISMEAR = -5 for static calculations in INCAR co-pilot by @Andrew-S-Rosen in #3296
• Update vdw_radius for D3BJ dispersion method by @Andrew-S-Rosen in #3297

Full Changelog: v1.3.1...v1.3.2

v1.3.1

What's Changed

Full Changelog: v1.3.0...v1.3.1

v1.3.0

What's Changed

• Add 'use_custodian=False' option to calc_defaults for relevant fairchem recipes by @Andrew-S-Rosen in #3272
• switch from MLP to MLIP by @Andrew-S-Rosen in #3274
• Add support for rootstock by @Andrew-S-Rosen in #3275
• Overhaul MLIP handling by @Andrew-S-Rosen in #3276

Full Changelog: v1.2.12...v1.3.0

v1.2.12

What's Changed

• Add OC20 recipe by @Andrew-S-Rosen in #3271

Full Changelog: v.1.2.11...v1.2.12

v.1.2.11

What's Changed

• small fixture fix for fairchem ray tests by @zulissimeta in #3270
• Update pyproject.toml by @Andrew-S-Rosen in #3269

Full Changelog: v.1.2.10...v.1.2.11

v1.2.10

What's Changed

• Update requirements-newtonnet.txt by @Andrew-S-Rosen in #3259
• pre-commit autoupdate by @pre-commit-ci[bot] in #3260
• Bump prefect from 3.7.2 to 3.7.3 by @dependabot[bot] in #3261
• Bump parsl from 2026.5.25 to 2026.6.1 by @dependabot[bot] in #3263
• Bump matgl from 4.0.0 to 4.0.1 by @dependabot[bot] in #3262
• Bump fairchem-core from 2.20.0 to 2.21.0 by @dependabot[bot] in #3268
• Bump prefect from 3.7.3 to 3.7.4 by @dependabot[bot] in #3267
• Bump codecov/codecov-action from 6 to 7 by @dependabot[bot] in #3266
• Fairchem ray serve by @zulissimeta in #3228

Full Changelog: v1.2.9...v.1.2.10

v1.2.9

What's Changed

• Bump phonopy from 3.5.1 to 4.0.1 by @dependabot[bot] in #3246
• Bump pymatgen from 2025.10.7 to 2026.5.4 by @dependabot[bot] in #3244
• Bump fairchem-core from 2.19.0 to 2.20.0 by @dependabot[bot] in #3245
• Bump prefect from 3.7.0 to 3.7.1 by @dependabot[bot] in #3247
• Bump parsl from 2026.5.11 to 2026.5.18 by @dependabot[bot] in #3248
• Bump monty from 2026.2.18 to 2026.5.18 by @dependabot[bot] in #3243
• Add auto_ispin parameter to matpes.py by @Andrew-S-Rosen in #3250
• Bump prefect from 3.7.1 to 3.7.2 by @dependabot[bot] in #3254
• Bump phonopy from 4.0.1 to 4.1.0 by @dependabot[bot] in #3253
• Replace monty serialization with ruamel.yaml for loading by @Andrew-S-Rosen in #3255
• Bump tblite from 0.4.0 to 0.6.0 by @dependabot[bot] in #3241
• Bump matgl from 3.0.3 to 4.0.0 by @dependabot[bot] in #3251
• Update pyproject.toml by @Andrew-S-Rosen in #3256
• Bump sella from 2.3.5 to 2.4.2 by @dependabot[bot] in #3189

Full Changelog: v1.2.8...v1.2.9

v1.2.8

What's Changed

• add ray support by @zulissimeta in #3237

Full Changelog: v1.2.7...v1.2.8

v1.2.7

What's Changed

• Bump conda-incubator/setup-miniconda from 3 to 4 by @dependabot[bot] in #3212
• Bump parsl from 2026.4.13 to 2026.4.27 by @dependabot[bot] in #3217
• Bump phonopy from 3.5.0 to 3.5.1 by @dependabot[bot] in #3213
• Bump prefect from 3.6.27 to 3.6.28 by @dependabot[bot] in #3214
• Bump atomate2 from 0.1.1 to 0.1.2 by @dependabot[bot] in #3215
• Bump typer from 0.24.1 to 0.25.0 by @dependabot[bot] in #3216
• pre-commit autoupdate by @pre-commit-ci[bot] in #3220
• Updated matgl and associated model paths by @vineetbansal in #3235
• Bump mace-torch from 0.3.15 to 0.3.16 by @dependabot[bot] in #3231
• Bump typer from 0.25.0 to 0.25.1 by @dependabot[bot] in #3223
• Bump prefect from 3.6.28 to 3.7.0 by @dependabot[bot] in #3234
• Bump parsl from 2026.4.27 to 2026.5.11 by @dependabot[bot] in #3233
• Bump pydantic from 2.12.5 to 2.13.4 by @dependabot[bot] in #3232
• Bump emmet-core from 0.86.3 to 0.86.4 by @dependabot[bot] in #3225
• Bump atomate2 from 0.1.2 to 0.1.4 by @dependabot[bot] in #3229
• Bump pymatgen from 2025.10.7 to 2026.5.4 by @dependabot[bot] in #3222
• Bump pydantic-settings from 2.14.0 to 2.14.1 by @dependabot[bot] in #3230
• Refactor parameter recommendations for VASP calculations by @Andrew-S-Rosen in #3236

Full Changelog: v1.2.6...v1.2.7