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