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

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

v0.9.5

Changes

Changed

• Pinned numpy as <2.0... for now

What's Changed

• Update mkdocs.yml by @Andrew-S-Rosen in #2261
• More robust jobflow conftest by @Andrew-S-Rosen in #2262

Full Changelog: v0.9.4...v0.9.5

v0.9.4

[0.9.4.]

Added

• VASP: Added a new logging statement to specifically highlight which parameters were swapped, not just which recommendations were made

Changed

• VASP: Removed EFERMI="midgap" automatic INCAR swap since it does not influence the results and prevents VASP 5.x compatibility. This should not impact most users since the presets have "midgap" set by default and even if the user did not do so, the emmet-based schemas automatically handles efermi handling.

Fixed

• Fixed MD5-based Atoms hashing to work on FIPS-encrypted OSs

What's Changed

• Refactor the runners some more by @Andrew-S-Rosen in #2238
• Bump maggma from 0.67.0 to 0.68.4 by @dependabot in #2239
• Bump pydantic-settings from 2.3.1 to 2.3.2 by @dependabot in #2241
• Bump pydantic from 2.7.3 to 2.7.4 by @dependabot in #2243
• Update init.py by @Andrew-S-Rosen in #2245
• Add a prefect test by @Andrew-S-Rosen in #2246
• Rename phonopy reqs by @Andrew-S-Rosen in #2248
• Remove efermi handling by @Andrew-S-Rosen in #2249
• Improve VASP logging by @Andrew-S-Rosen in #2250
• Bump prefect[dask] from 2.19.4 to 2.19.5 by @dependabot in #2252
• Bump dask[distributed] from 2024.5.2 to 2024.6.0 by @dependabot in #2251
• Bump pydantic-settings from 2.3.2 to 2.3.3 by @dependabot in #2253
• Fix Q-Chem type hint by @Andrew-S-Rosen in #2254
• Minor cleanup of run_opt by @Andrew-S-Rosen in #2255
• Add more mutability tests by @Andrew-S-Rosen in #2256
• Fix MD5 hash for FIPS encryption compatability by @Andrew-S-Rosen in #2258

Full Changelog: v0.9.3...v0.9.4

v0.9.3

[0.9.3]

Changed

• Update the default shear_strain value in quacc.atoms.defects.make_deformations_from_bulk to match that of Pymatgen
• Internal refactoring of the runners to be class-based

Fixed

• Fixed an issue where the Atoms object in the output schema could get a stray calculator attached to it when passed between @jobs

What's Changed

• Bump shakenbreak from 3.3.4 to 3.3.5 by @dependabot in #2219
• Restrict Prefect version range by @Andrew-S-Rosen in #2222
• Revert PR that slowed down Covalent tests by @Andrew-S-Rosen in #2224
• Bump matgl by @Andrew-S-Rosen in #2225
• Bump phonopy from 2.23.1 to 2.24.2 by @dependabot in #2227
• Bump covalent from 0.235.0rc0 to 0.235.1rc0 by @dependabot in #2228
• Strip calculator off trajectory in output schema by @Andrew-S-Rosen in #2229
• Bump parsl[monitoring] from 2024.6.3 to 2024.6.10 by @dependabot in #2231
• Bump pymatgen from 2024.6.4 to 2024.6.10 by @dependabot in #2232
• Fix a small typo in elastic by @superstar54 in #2233
• Refactor runners into classes by @Andrew-S-Rosen in #2020
• Get rid of .traj_atoms hack by @Andrew-S-Rosen in #2235
• Slight refactor of runners by @Andrew-S-Rosen in #2234
• Update .pre-commit-config.yaml by @Andrew-S-Rosen in #2236
• Update phonons.py by @Andrew-S-Rosen in #2237

New Contributors

• @superstar54 made their first contribution in #2233

Full Changelog: v0.9.2...v0.9.3