v0.10.0

[0.10.0]

Added

• Added a function from quacc import get_settings to fetch the current settings on a thread
• Added a mechanism to update the settings on-the-fly via a special settings_swap keyword argument that can be passed to the decorators when a workflow engine is used.
• MD workflows!

Fixed

• Fixed an edge-case that can occur in multithreading environments where in-memory changes to the QuaccSettings could carry over to a concurrent thread
• Made the detection of intermediate step directories more robust

Removed

• The global SETTINGS variable is gone! Modifying a global variable can cause havoc in multithreaded environments and was never compatible with workflow engines. Refer to the Modifying Settings page for the recommended approach. For most users without an active workflow engine, this will be the with change_settings() context manager.

What's Changed

• Clarify usage of **calc_kwargs in docs by @Andrew-S-Rosen in #2268
• clean up docs by @Andrew-S-Rosen in #2269
• Update workflows.md by @Andrew-S-Rosen in #2271
• Better handling of "stepN" detection by @Andrew-S-Rosen in #2270
• More docs cleanup by @Andrew-S-Rosen in #2272
• Update workflows.md by @Andrew-S-Rosen in #2273
• Check for atomate2 before running MP tests by @Andrew-S-Rosen in #2278
• Fix multithreading issues with settings management by @Andrew-S-Rosen in #2276
• Add support for dynamically changing settings with an activated workflow engine (v2) by @Andrew-S-Rosen in #2277
• Slight refactoring of settings by @Andrew-S-Rosen in #2279
• Further support for double application of settings_swap by @Andrew-S-Rosen in #2281
• Bump phonopy from 2.24.2 to 2.24.3 by @dependabot in #2282
• Bump parsl[monitoring] from 2024.6.10 to 2024.6.17 by @dependabot in #2283
• Bump dask[distributed] from 2024.6.0 to 2024.6.1 by @dependabot in #2284
• updating contributors.md by @honghuikim in #2286
• Update codes.md by @Andrew-S-Rosen in #2287
• Bump maggma from 0.68.4 to 0.68.5 by @dependabot in #2288
• Update test groups by @Andrew-S-Rosen in #2289
• Update test groups by @Andrew-S-Rosen in #2290
• Add a dedicated MP test runner by @Andrew-S-Rosen in #2291
• Update settings.md by @Andrew-S-Rosen in #2292
• Replace __changed__ with _changed by @Andrew-S-Rosen in #2293
• Bump maggma from 0.68.5 to 0.68.6 by @dependabot in #2294
• Bump dask[distributed] from 2024.6.1 to 2024.6.2 by @dependabot in #2295
• Remove deprecated mace method by @Andrew-S-Rosen in #2298
• job patterns for partitioning lists and mapping onto them by @zulissimeta in #2297
• Bump prefect[dask] from 2.19.5 to 2.19.6 by @dependabot in #2303
• Bump pydantic-settings from 2.3.3 to 2.3.4 by @dependabot in #2304
• Bump mace-torch from 0.3.4 to 0.3.5 by @dependabot in #2305
• Bump custodian from 2024.4.18 to 2024.6.24 by @dependabot in #2307
• Warn users about a future breaking change to relax_cell in VASP recipes by @Andrew-S-Rosen in #2299
• Bump parsl[monitoring] from 2024.6.17 to 2024.6.24 by @dependabot in #2309
• Implement MD workflows by @tomdemeyere in #1672
• Bump jobflow-remote from 0.1.1 to 0.1.2 by @dependabot in #2311
• Bump prefect[dask] from 2.19.6 to 2.19.7 by @dependabot in #2312
• Bump redun from 0.19.5 to 0.21.0 by @dependabot in #2313
• Address some mypy type hinting issues by @AitElBadaoui in #2314
• Update default type handling by @Andrew-S-Rosen in #2315
• Move a bunch of custom types into types.py by @Andrew-S-Rosen in #2316
• Migrate custom types to types.py by @Andrew-S-Rosen in #2317
• fix mypy issues for espresso recipes by @AitElBadaoui in #2318
• Bump pydantic from 2.7.4 to 2.8.0 by @dependabot in #2319
• Bump phonopy from 2.24.3 to 2.25.0 by @dependabot in #2320
• Bump maggma from 0.68.6 to 0.69.0 by @dependabot in #2321
• pre-commit autoupdate by @pre-commit-ci in #2322
• Update numpy in pyproject.toml by @Andrew-S-Rosen in #2325

New Contributors

• @honghuikim made their first contribution in #2286
• @AitElBadaoui made their first contribution in #2314

Full Changelog: v0.9.5...v0.9.6