v0.11.12

Quacc now supports MRCC, courtesy of @benshi97!

v0.11.11

[0.11.11]

Added

• NEB runner
• NEB-based TS job for NewtonNet

v0.11.10

[0.11.10]

Fixed

• Fixed compatability with Prefect 3.1.11

What's Changed

• Bump maggma from 0.71.0 to 0.71.1 by @dependabot in #2596
• Bump ruamel-yaml from 0.18.6 to 0.18.7 by @dependabot in #2595
• Bump monty from 2024.12.10 to 2025.1.3 by @dependabot in #2603
• Bump phonopy from 2.33.4 to 2.34.0 by @dependabot in #2602
• Bump pydantic-settings from 2.7.0 to 2.7.1 by @dependabot in #2601
• Bump prefect[dask] from 3.1.10 to 3.1.11 by @dependabot in #2600
• Bump parsl[monitoring] from 2024.12.23 to 2024.12.30 by @dependabot in #2599
• Bump ruamel-yaml from 0.18.7 to 0.18.8 by @dependabot in #2604
• Change Orb Version by @stevenkbennett in #2598
• Fix Prefect by @Andrew-S-Rosen in #2605

New Contributors

• @stevenkbennett made their first contribution in #2598

Full Changelog: v0.11.9...v0.11.10

v0.11.9

[0.11.9]

Changed

• ASE>=3.24.0 is required due to upstream breaking changes

Fixed

• Fixed a bug where DFT+U parameters might not be set appropriately if the Atoms object is sorted when using MP input sets

What's Changed

• Bump pydantic from 2.10.3 to 2.10.4 by @dependabot in #2580
• Bump parsl[monitoring] from 2024.12.9 to 2024.12.16 by @dependabot in #2575
• Bump phonopy from 2.33.2 to 2.33.3 by @dependabot in #2577
• Bump prefect[dask] from 3.1.7 to 3.1.9 by @dependabot in #2576
• Bump dask[distributed] from 2024.12.0 to 2024.12.1 by @dependabot in #2578
• Bump emmet-core from 0.84.4 to 0.84.5 by @dependabot in #2581
• Bump psutil from 6.1.0 to 6.1.1 by @dependabot in #2579
• Fix MPtoASEConverter when atoms is None by @Andrew-S-Rosen in #2585
• Fix sorting with MP sets by @Andrew-S-Rosen in #2587
• Bump prefect[dask] from 3.1.9 to 3.1.10 by @dependabot in #2589
• Bump parsl[monitoring] from 2024.12.16 to 2024.12.23 by @dependabot in #2590
• Bump phonopy from 2.33.3 to 2.33.4 by @dependabot in #2591
• Bump maggma from 0.70.0 to 0.71.0 by @dependabot in #2592
• Bump ase from 3.23.0 to 3.24.0 by @Andrew-S-Rosen in #2384

Full Changelog: v0.11.8...v0.11.9

v0.11.8

[0.11.8]

Added

• Support for SevenNet and Orb models as MLPs

• What's Changed

• Bump custodian by @Andrew-S-Rosen in #2497
• Bump prefect[dask] from 3.0.8 to 3.0.9 by @dependabot in #2500
• Bump sella from 2.3.4 to 2.3.5 by @dependabot in #2499
• Bump parsl[monitoring] from 2024.10.7 to 2024.10.14 by @dependabot in #2498
• Bump dask[distributed] from 2024.9.1 to 2024.10.0 by @dependabot in #2503
• Bump psutil from 5.9.8 to 6.1.0 by @dependabot in #2504
• Bump custodian from 2024.10.15 to 2024.10.16 by @dependabot in #2505
• Bump prefect[dask] from 3.0.9 to 3.0.10 by @dependabot in #2506
• Bump pydantic-settings from 2.5.2 to 2.6.0 by @dependabot in #2507
• Bump monty from 2024.7.30 to 2024.10.21 by @dependabot in #2509
• Fix test suite by @Andrew-S-Rosen in #2516
• Bump parsl[monitoring] from 2024.10.14 to 2024.10.21 by @dependabot in #2512
• Bump phonopy from 2.28.0 to 2.29.0 by @dependabot in #2513
• Prefect utils fix resultrecord by @zulissimeta in #2511
• Bump covalent-cloud from 0.73.0 to 0.81.0 by @dependabot in #2517
• Bump prefect[dask] from 3.0.10 to 3.0.11 by @dependabot in #2518
• Bump phonopy from 2.29.0 to 2.29.1 by @dependabot in #2520
• Bump pydantic-settings from 2.6.0 to 2.6.1 by @dependabot in #2522
• Bump parsl[monitoring] from 2024.10.21 to 2024.10.28 by @dependabot in #2526
• pre-commit autoupdate by @pre-commit-ci in #2527
• Bump prefect[dask] from 3.0.11 to 3.1.0 by @dependabot in #2525
• Make Quacc compatible with Parsl's checkpointing capabilities by @tomdemeyere in #2521
• Bump parsl[monitoring] from 2024.10.28 to 2024.11.4 by @dependabot in #2528
• Bump dask[distributed] from 2024.10.0 to 2024.11.1 by @dependabot in #2530
• Bump phonopy from 2.29.1 to 2.30.0 by @dependabot in #2532
• Bump prefect[dask] from 3.1.0 to 3.1.1 by @dependabot in #2529
• Bump typer from 0.12.5 to 0.13.0 by @dependabot in #2531
• Bump codecov/codecov-action from 4 to 5 by @dependabot in #2544
• Bump tblite from 0.3.0 to 0.4.0 by @dependabot in #2533
• Bump typer from 0.13.0 to 0.13.1 by @dependabot in #2536
• Bump parsl[monitoring] from 2024.11.4 to 2024.11.11 by @dependabot in #2537
• Bump torch-dftd from 0.4.0 to 0.5.0 by @dependabot in #2539
• Bump covalent-cloud from 0.81.0 to 0.84.0 by @dependabot in #2540
• Bump mace-torch from 0.3.6 to 0.3.8 by @dependabot in #2541
• Bump dask[distributed] from 2024.11.1 to 2024.11.2 by @dependabot in #2542
• Bump prefect[dask] from 3.1.1 to 3.1.2 by @dependabot in #2543
• Bump phonopy from 2.30.0 to 2.30.1 by @dependabot in #2534
• Bump jobflow from 0.1.18 to 0.1.19 by @dependabot in #2551
• Bump covalent-cloud from 0.84.0 to 0.84.1 by @dependabot in #2546
• Bump prefect[dask] from 3.1.2 to 3.1.4 by @dependabot in #2548
• Bump pydantic from 2.9.2 to 2.10.1 by @dependabot in #2547
• Bump parsl[monitoring] from 2024.11.11 to 2024.11.18 by @dependabot in #2545
• Bump phonopy from 2.30.1 to 2.31.0 by @dependabot in #2550
• Bump torch-dftd from 0.5.0 to 0.5.1 by @dependabot in #2549
• feat: add sevennet support to mlp recipes by @mamunm in #2553
• pre-commit autoupdate by @pre-commit-ci in #2558
• Bump pydantic from 2.10.1 to 2.10.2 by @dependabot in #2554
• Bump phonopy from 2.31.0 to 2.31.2 by @dependabot in #2556
• Bump parsl[monitoring] from 2024.11.18 to 2024.11.25 by @dependabot in #2555
• Bump atomate2 from 0.0.17 to 0.0.18 by @dependabot in #2538
• Bump sevenn from 0.10.1 to 0.10.2 by @dependabot in #2560
• Bump prefect[dask] from 3.1.4 to 3.1.5 by @dependabot in #2559
• Bump mace-torch from 0.3.8 to 0.3.9 by @dependabot in #2561
• Bump parsl[monitoring] from 2024.11.25 to 2024.12.2 by @dependabot in #2562
• Bump phonopy from 2.31.2 to 2.32.0 by @dependabot in #2564
• Bump dask[distributed] from 2024.11.2 to 2024.12.0 by @dependabot in #2565
• Bump pydantic from 2.10.2 to 2.10.3 by @dependabot in #2566
• Bump pymatgen-analysis-defects from 2024.7.19 to 2024.10.22 by @dependabot in #2515
• Bump parsl[monitoring] from 2024.12.2 to 2024.12.9 by @dependabot in #2568
• Bump emmet-core from 0.84.3rc6 to 0.84.4 by @dependabot in #2573
• Bump pydantic-settings from 2.6.1 to 2.7.0 by @dependabot in #2570
• Bump prefect[dask] from 3.1.5 to 3.1.7 by @dependabot in #2571
• Bump phonopy from 2.32.0 to 2.33.2 by @dependabot in #2572
• Bump sevenn from 0.10.2 to 0.10.3 by @dependabot in #2569
• feat: add orb-models support to mlp recipes by @mamunm in #2574

New Contributors

• @mamunm made their first contribution in #2553

Full Changelog: v0.11.7...v0.11.8

v0.11.7

[0.11.7]

Added

• New phonopy routines to handle fixed atoms

What's Changed

• Bump emmet-core from 0.83.6 to 0.84.2 by @dependabot in #2475
• Bump prefect[dask] from 3.0.2 to 3.0.3 by @dependabot in #2478
• Bump pydantic from 2.9.1 to 2.9.2 by @dependabot in #2476
• Bump pymatgen from 2024.9.17 to 2024.9.17.1 by @dependabot in #2477
• Bump parsl[monitoring] from 2024.9.16 to 2024.9.23 by @dependabot in #2479
• Bump atomate2 from 0.0.14 to 0.0.16 by @dependabot in #2480
• Bump dask[distributed] from 2024.9.0 to 2024.9.1 by @dependabot in #2481
• Bump maggma from 0.69.3 to 0.69.4 by @dependabot in #2482
• Bump parsl[monitoring] from 2024.9.23 to 2024.9.30 by @dependabot in #2484
• Bump prefect[dask] from 3.0.3 to 3.0.4 by @dependabot in #2483
• fix doc of espresso.py by @yw-fang in #2485
• pre-commit autoupdate by @pre-commit-ci in #2489
• Bump pymatgen from 2024.9.17.1 to 2024.10.3 by @dependabot in #2487
• Bump parsl[monitoring] from 2024.9.30 to 2024.10.7 by @dependabot in #2493
• Bump maggma from 0.69.4 to 0.70.0 by @dependabot in #2494
• Bump prefect[dask] from 3.0.4 to 3.0.8 by @dependabot in #2495
• Add support for having non-displaced atoms in Phonopy routines by @tomdemeyere in #2110

Full Changelog: v0.11.6...v0.11.7

v0.11.6

[0.11.6]

Fixed

• Fixed handling of async prefect tasks

v0.11.5

[0.11.5]

Added

• Added support for atomate2>=0.0.15

Changed

• The minimum supported Python version is now 3.10 in alignment with Pymatgen

v0.11.4

Fix atomate2 <= 0.1.14 for now.

v0.11.3

[0.11.3]

Added

• Added support for preset: Path type in the Espresso calculator
• Raise a custom JobFailure error when a calculation fails, which stores the directory where the files remain as well as the parent error

Fixed

• Fixed Parsl MPI support for Espresso
• Fixed miscellaneous inconsistencies with preset handling

What's Changed

• Reduce number of getitem calls by @Andrew-S-Rosen in #2420
• PARSL_MPI_PREFIX moved to the espresso calculator by @tomdemeyere in #2422
• Raise a custom JobFailure error when a job fails by @Andrew-S-Rosen in #2410
• Vasp preset cleanup by @Andrew-S-Rosen in #2424
• Clean up sets by @Andrew-S-Rosen in #2425

Full Changelog: v0.11.2...v0.11.3