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

v0.11.2

What's Changed

• Support preset: Path in the Vasp calculator by @Andrew-S-Rosen in #2418

Full Changelog: v0.11.1...v0.11.2

v0.11.1

[0.11.1]

Added

• Added an additional_fields keyword argument to all recipes

Changed

• Gaussian and ORCA schemas have been updated to reflect the removal of cclib

Fixed

• Fixed support for Prefect 3
• Fixed support for ORCA 6.0.0

Removed

• Removed cclib-based schemas due to fragility and replaced them with the standard ASE schemas

What's Changed

• Update requirements-mlp.txt by @Andrew-S-Rosen in #2376
• Add support for ORCA 6 by @Andrew-S-Rosen in #2383
• Clean up jenkins by @Andrew-S-Rosen in #2385
• Bump prefect[dask] from 2.19.9 to 2.20.0 by @dependabot in #2379
• Bump pydantic-settings from 2.3.4 to 2.4.0 by @dependabot in #2381
• Bump parsl[monitoring] from 2024.7.22 to 2024.7.29 by @dependabot in #2378
• Drop cclib support by @Andrew-S-Rosen in #2387
• Remove safe dict copy by @Andrew-S-Rosen in #2388
• pre-commit autoupdate by @pre-commit-ci in #2390
• Remove matplotlib from tests/requirements.txt by @Andrew-S-Rosen in #2392
• Remove unneeded lines by @Andrew-S-Rosen in #2394
• Add tests for find_recent_logfile() by @mikeweltevrede in #2391
• Bump parsl[monitoring] from 2024.7.29 to 2024.8.5 by @dependabot in #2395
• Bump dask[distributed] from 2024.7.1 to 2024.8.0 by @dependabot in #2398
• Bump matgl from 1.1.2 to 1.1.3 by @dependabot in #2396
• Bump prefect[dask] from 2.20.0 to 2.20.1 by @dependabot in #2403
• Bump torch from 2.2.1 to 2.4.0 by @dependabot in #2401
• Add additional_fields to all @jobs by @Andrew-S-Rosen in #2405
• Bump phonopy from 2.26.6 to 2.26.7 by @dependabot in #2415
• Support prefect 3 by @Andrew-S-Rosen in #2416

New Contributors

• @mikeweltevrede made their first contribution in #2391

Full Changelog: v0.11.0...v0.11.1

v0.11.0

[0.11.0]

Added

• Added support for HarmonicThermo as a thermochemistry method
• Added a VASP frequency recipe

Changed

• Overhauled schemas throughout quacc to improve maintainability. They are now classes (mostly) instead of functions.
• Changed the thermo runner to a schema
• Renamed the Q-Chem perturb IRC job to quasi_irc_job for internal consistency
• Removed the preliminary relaxation steps from all phonon workflows for greater composability

Fixed

• Fixed a crash when Espresso checked kpts and kspacing usage

Removed

• Removed the Q-Chem quasi-IRC job since it was redundant with the perturb IRC job

What's Changed

• Bump phonopy from 2.26.4 to 2.26.5 by @dependabot in #2342
• Bump dask[distributed] from 2024.7.0 to 2024.7.1 by @dependabot in #2346
• Bump mace-torch from 0.3.5 to 0.3.6 by @dependabot in #2343
• Bump pymatgen-analysis-defects from 2024.5.11 to 2024.7.19 by @dependabot in #2344
• Bump parsl[monitoring] from 2024.7.8 to 2024.7.15 by @dependabot in #2345
• Bump phonopy from 2.26.5 to 2.26.6 by @dependabot in #2348
• Bump pymatgen from 2024.6.10 to 2024.7.18 by @dependabot in #2347
• Bump jobflow from 0.1.17 to 0.1.18 by @dependabot in #2350
• Bump parsl[monitoring] from 2024.7.15 to 2024.7.22 by @dependabot in #2351
• Bump maggma from 0.69.0 to 0.69.1 by @dependabot in #2352
• Bump covalent-cloud from 0.65.1 to 0.73.0 by @dependabot in #2358
• Bump prefect[dask] from 2.19.8 to 2.19.9 by @dependabot in #2359
• Fix ValueError when checking kpts in Espresso module by @nerdwarrior in #2361
• Full schema refactoring by @Andrew-S-Rosen in #2362
• Specify keyword arguments explicitly by @Andrew-S-Rosen in #2369
• Bump monty from 2024.7.12 to 2024.7.30 by @dependabot in #2370
• Streamline quasi-IRC handling by @Andrew-S-Rosen in #2373
• Update pyproject.toml by @Andrew-S-Rosen in #2374
• Remove preliminary relax_job calls in phonon flows (joint with @nerdwarrior) by @Andrew-S-Rosen in #2372

Full Changelog: v0.10.1...v0.11.0

v0.10.1

[0.10.1]

Changed

• Overhauled type hinting system
• Added kspacing default to Espresso non_scf_job

Fixed

• Fixed breaking change from monty 07.12.2024
• Fixed a variety of incompatible type hints

What's Changed

• Update run_jenkins_tests.sh by @Andrew-S-Rosen in #2327
• Fix mypy issues in calculators and schema modules by @AitElBadaoui in #2326
• tests: improve error handling by @AitElBadaoui in #2329
• Bugfix/espresso nscf kspacing by @nerdwarrior in #2330
• Bump pydantic from 2.8.0 to 2.8.2 by @dependabot in #2332
• Bump phonopy from 2.25.0 to 2.26.2 by @dependabot in #2331
• Bump parsl[monitoring] from 2024.6.24 to 2024.7.1 by @dependabot in #2333
• Bump dask[distributed] from 2024.6.2 to 2024.7.0 by @dependabot in #2334
• zpath(Path) -> zpath(str(Path)) by @zulissimeta in #2336
• Bump parsl[monitoring] from 2024.7.1 to 2024.7.8 by @dependabot in #2338
• Bump phonopy from 2.26.2 to 2.26.4 by @dependabot in #2337
• Bump prefect[dask] from 2.19.7 to 2.19.8 by @dependabot in #2340
• Bump monty from 2024.5.24 to 2024.7.12 by @dependabot in #2339

New Contributors

• @nerdwarrior made their first contribution in #2330

Full Changelog: v0.10.0...v0.10.1