Published December 23, 2024
| Version v0.11.8
Software
Open
quacc – The Quantum Accelerator
Authors/Creators
- 1. Department of Chemical and Biological Engineering, Princeton University
Description
[0.11.8]
Added
Support for SevenNet and Orb models as MLPs
What's Changed
- Bump custodian by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2497
- Bump prefect[dask] from 3.0.8 to 3.0.9 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2500
- Bump sella from 2.3.4 to 2.3.5 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2499
- Bump parsl[monitoring] from 2024.10.7 to 2024.10.14 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2498
- Bump dask[distributed] from 2024.9.1 to 2024.10.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2503
- Bump psutil from 5.9.8 to 6.1.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2504
- Bump custodian from 2024.10.15 to 2024.10.16 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2505
- Bump prefect[dask] from 3.0.9 to 3.0.10 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2506
- Bump pydantic-settings from 2.5.2 to 2.6.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2507
- Bump monty from 2024.7.30 to 2024.10.21 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2509
- Fix test suite by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2516
- Bump parsl[monitoring] from 2024.10.14 to 2024.10.21 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2512
- Bump phonopy from 2.28.0 to 2.29.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2513
- Prefect utils fix resultrecord by @zulissimeta in https://github.com/Quantum-Accelerators/quacc/pull/2511
- Bump covalent-cloud from 0.73.0 to 0.81.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2517
- Bump prefect[dask] from 3.0.10 to 3.0.11 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2518
- Bump phonopy from 2.29.0 to 2.29.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2520
- Bump pydantic-settings from 2.6.0 to 2.6.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2522
- Bump parsl[monitoring] from 2024.10.21 to 2024.10.28 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2526
- pre-commit autoupdate by @pre-commit-ci in https://github.com/Quantum-Accelerators/quacc/pull/2527
- Bump prefect[dask] from 3.0.11 to 3.1.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2525
- Make Quacc compatible with Parsl's checkpointing capabilities by @tomdemeyere in https://github.com/Quantum-Accelerators/quacc/pull/2521
- Bump parsl[monitoring] from 2024.10.28 to 2024.11.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2528
- Bump dask[distributed] from 2024.10.0 to 2024.11.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2530
- Bump phonopy from 2.29.1 to 2.30.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2532
- Bump prefect[dask] from 3.1.0 to 3.1.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2529
- Bump typer from 0.12.5 to 0.13.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2531
- Bump codecov/codecov-action from 4 to 5 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2544
- Bump tblite from 0.3.0 to 0.4.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2533
- Bump typer from 0.13.0 to 0.13.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2536
- Bump parsl[monitoring] from 2024.11.4 to 2024.11.11 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2537
- Bump torch-dftd from 0.4.0 to 0.5.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2539
- Bump covalent-cloud from 0.81.0 to 0.84.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2540
- Bump mace-torch from 0.3.6 to 0.3.8 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2541
- Bump dask[distributed] from 2024.11.1 to 2024.11.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2542
- Bump prefect[dask] from 3.1.1 to 3.1.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2543
- Bump phonopy from 2.30.0 to 2.30.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2534
- Bump jobflow from 0.1.18 to 0.1.19 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2551
- Bump covalent-cloud from 0.84.0 to 0.84.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2546
- Bump prefect[dask] from 3.1.2 to 3.1.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2548
- Bump pydantic from 2.9.2 to 2.10.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2547
- Bump parsl[monitoring] from 2024.11.11 to 2024.11.18 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2545
- Bump phonopy from 2.30.1 to 2.31.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2550
- Bump torch-dftd from 0.5.0 to 0.5.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2549
- feat: add sevennet support to mlp recipes by @mamunm in https://github.com/Quantum-Accelerators/quacc/pull/2553
- pre-commit autoupdate by @pre-commit-ci in https://github.com/Quantum-Accelerators/quacc/pull/2558
- Bump pydantic from 2.10.1 to 2.10.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2554
- Bump phonopy from 2.31.0 to 2.31.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2556
- Bump parsl[monitoring] from 2024.11.18 to 2024.11.25 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2555
- Bump atomate2 from 0.0.17 to 0.0.18 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2538
- Bump sevenn from 0.10.1 to 0.10.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2560
- Bump prefect[dask] from 3.1.4 to 3.1.5 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2559
- Bump mace-torch from 0.3.8 to 0.3.9 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2561
- Bump parsl[monitoring] from 2024.11.25 to 2024.12.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2562
- Bump phonopy from 2.31.2 to 2.32.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2564
- Bump dask[distributed] from 2024.11.2 to 2024.12.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2565
- Bump pydantic from 2.10.2 to 2.10.3 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2566
- Bump pymatgen-analysis-defects from 2024.7.19 to 2024.10.22 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2515
- Bump parsl[monitoring] from 2024.12.2 to 2024.12.9 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2568
- Bump emmet-core from 0.84.3rc6 to 0.84.4 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2573
- Bump pydantic-settings from 2.6.1 to 2.7.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2570
- Bump prefect[dask] from 3.1.5 to 3.1.7 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2571
- Bump phonopy from 2.32.0 to 2.33.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2572
- Bump sevenn from 0.10.2 to 0.10.3 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2569
- feat: add orb-models support to mlp recipes by @mamunm in https://github.com/Quantum-Accelerators/quacc/pull/2574
New Contributors
- @mamunm made their first contribution in https://github.com/Quantum-Accelerators/quacc/pull/2553
Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.11.7...v0.11.8
Notes
Please cite this work as follows if you use quacc.
Files
Quantum-Accelerators/quacc-v0.11.8.zip
Files
(34.4 MB)
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Additional details
Related works
- Is supplement to
- Software: https://github.com/Quantum-Accelerators/quacc/tree/v0.11.8 (URL)
Software
- Repository URL
- https://github.com/Quantum-Accelerators/quacc