v0.3.3

Summary

Fixed dependency version resolution when installing Covalent.

Full Changelog: v0.3.2...v0.3.3

v0.3.2

Summary

Migration to Pydantic 2 is complete, along with the corresponding dependencies.

What's Changed

• Bump version by @Andrew-S-Rosen in #1003
• Rename thermo summarizer by @Andrew-S-Rosen in #1004
• Improved handling of PRIMARY_STORE validation by @Andrew-S-Rosen in #1005
• style: format code with Black, Prettier and isort by @deepsource-autofix in #1008
• style: format code with Black, Prettier and isort by @deepsource-autofix in #1012
• style: format code with Black, Prettier and isort by @deepsource-autofix in #1010
• style: format code with Black, Prettier and isort by @deepsource-autofix in #1011
• Add support for Pydantic 2 by @Andrew-S-Rosen in #876
• Bump prefect from 2.13.2 to 2.13.3 by @dependabot in #1014
• Bump prefect from 2.13.3 to 2.13.4 by @dependabot in #1017
• Bump minimum Covalent version by @Andrew-S-Rosen in #1019
• Revert pmg update by @Andrew-S-Rosen in #1020

Full Changelog: v0.3.1...v0.3.2

v0.3.1

What's Changed

• Add jobflow tests by @Andrew-S-Rosen in #989
• Refactor Custodian module into quacc.calculators by @Andrew-S-Rosen in #991
• Refactor thermo by @Andrew-S-Rosen in #992
• Bump parsl from 2023.9.18 to 2023.9.25 by @dependabot in #995
• Update pydantic types in config file by @Andrew-S-Rosen in #994
• Make folder for builders by @Andrew-S-Rosen in #999
• Make fetch_atoms a primary import by @Andrew-S-Rosen in #1001
• Refactor atoms handling by @Andrew-S-Rosen in #1000
• Include validation of Maggma store in Pydantic settings by @Andrew-S-Rosen in #1002

Full Changelog: v0.3.0...v0.3.1

v0.3.0

What's Changed

• Bump version by @Andrew-S-Rosen in #973
• Bump scikit-learn from 1.3.0 to 1.3.1 by @dependabot in #974
• Bump covalent-hpc-plugin from 0.0.2 to 0.0.5 by @dependabot in #975
• Bump prefect from 2.13.1 to 2.13.2 by @dependabot in #978
• Bump parsl from 2023.9.11 to 2023.9.18 by @dependabot in #976
• Bump pymatgen from 2023.9.10 to 2023.9.25 by @dependabot in #979
• Bump monty from 2023.9.5 to 2023.9.25 by @dependabot in #981
• Change default scratch location to CWD by @Andrew-S-Rosen in #982
• Allow for ~-based paths in RESULTS_DIR and SCRATCH_DIR, and don't make a symlink if not necessary by @Andrew-S-Rosen in #984
• Use a clearer default for the SCRATCH_DIR by @Andrew-S-Rosen in #986
• Refactoring by @Andrew-S-Rosen in #983
• Run prettier by @Andrew-S-Rosen in #988

Full Changelog: v0.2.8...v0.3.0

v0.2.8

Summary

Changed

• Decorators are now applied at import time rather than at function-call time.

Fixed

• Fixed compatability with FireWorks.
• Fixed I/O issue on Windows and NFS filesystems where Sella optimizations would crash.

What's Changed

• Update constraints to filters by @Andrew-S-Rosen in #957
• Update pyproject.toml by @Andrew-S-Rosen in #958
• ruff fixes by @Andrew-S-Rosen in #962
• Ensure proper closing of all traj and optimizer objects by @Andrew-S-Rosen in #963
• mypy fxes by @Andrew-S-Rosen in #965
• Switch from a delayed decorator to instant decorator for @job, @flow, and @subflow by @Andrew-S-Rosen in #966
• Test suite cleanup Part 1 by @Andrew-S-Rosen in #968
• Test cleanup part 2 by @Andrew-S-Rosen in #969
• Update decorators by @Andrew-S-Rosen in #970
• Further cleanup of testing suite by @Andrew-S-Rosen in #971
• refactor: remove unnecessary pass by @deepsource-autofix in #972

Full Changelog: v0.2.7...v0.2.8

v0.2.7

Summary

Added

• Added a freq_job recipe in Q-Chem (@samblau)
• Added support for TRICs in Sella calculations (@samblau)
• Added more output data in the Q-Chem recipes

Changed

• Refactored all recipes to prevent code duplication
• Set LREAL = False in VASP BulkSet.yaml

Fixed

• Added missing copy_files kwargs to various recipes

What's Changed

• Bump shakenbreak from 3.2.1 to 3.2.2 by @dependabot in #918
• Add LREAL = False to BulkSet.yaml by @Andrew-S-Rosen in #919
• Refactor FreqSchema by @Andrew-S-Rosen in #923
• Change Warning to ValueError in Thermo schema by @Andrew-S-Rosen in #924
• Clean up NewtonNet recipes by @Andrew-S-Rosen in #925
• Clean up NewtonNet recipes some more by @Andrew-S-Rosen in #926
• Add Q-Chem Freq by @samblau in #921
• style: format code with Black, Prettier and isort by @deepsource-autofix in #927
• Sourcery refactor by @Andrew-S-Rosen in #928
• Add missing copy_files kwargs by @Andrew-S-Rosen in #930
• Bump prefect from 2.13.0 to 2.13.1 by @dependabot in #932
• Bump parsl from 2023.9.4 to 2023.9.11 by @dependabot in #933
• Bump emmet-core from 0.67.5 to 0.68.0 by @dependabot in #931
• Don't use validate_parameters kwarg in Prefect by @Andrew-S-Rosen in #934
• Clean up of Q-Chem calculator by @Andrew-S-Rosen in #936
• Add support for Q-Chem internal optimizers by @Andrew-S-Rosen in #938
• Clean up q-chem calculator by @Andrew-S-Rosen in #939
• Refactor recipes by @Andrew-S-Rosen in #940
• Continue recipe refactoring by @Andrew-S-Rosen in #943
• Remove redundant dict creation by @Andrew-S-Rosen in #944
• Add MemoryStore to conftest by @Andrew-S-Rosen in #948
• Bump numpy from 1.25.2 to 1.26.0 by @dependabot in #949
• Refactor VASP and cclib schemas by @Andrew-S-Rosen in #947
• Rename VASP and cclib summarizers by @Andrew-S-Rosen in #950
• Expose TRICs by @samblau in #945
• style: format code with Black, Prettier and isort by @deepsource-autofix in #951
• Add more rigorous tests for use_TRICs by @Andrew-S-Rosen in #952
• Add more TRICs tests by @Andrew-S-Rosen in #953
• Allow for setting of NBO path in Q-Chem settings by @Andrew-S-Rosen in #955
• Update schema in Q-Chem calculator by @Andrew-S-Rosen in #954

Full Changelog: v0.2.6...v0.2.7

v0.2.6

Summary

Added

• Add support for Path objects everywhere possible.

Changed

• Charge and spin multiplicity are now required arguments in molecular DFT calculators.
• Slab recipes now use make_slabs_from_bulk instead of make_max_slabs_from_bulk
• Use the logging module when warnings do not need to be immediately addressed.
• Functions are no longer used as kwargs in recipes to help with (de)serialization in certain workflow engines.

Removed

• Removed make_max_slabs_from_bulk function.

What's Changed

• Improve speed of initial import by @Andrew-S-Rosen in #879
• Update monty by @Andrew-S-Rosen in #880
• Make LMAXMIX clearer by @Andrew-S-Rosen in #881
• Transition from os --> pathlib by @Andrew-S-Rosen in #882
• format code with black, prettier and isort by @deepsource-autofix in #884
• format code with black, prettier and isort by @deepsource-autofix in #885
• Finish ruff fixes by @Andrew-S-Rosen in #886
• Add support for the Prefect workflow engine by @Andrew-S-Rosen in #875
• format code with black, prettier and isort by @deepsource-autofix in #889
• format code with black, prettier and isort by @deepsource-autofix in #891
• Fix prefect test by @Andrew-S-Rosen in #892
• format code with black, prettier and isort by @deepsource-autofix in #893
• Update mkdocs.yml by @Andrew-S-Rosen in #894
• Improve serializability of recipe inputs by @Andrew-S-Rosen in #895
• format code with black, prettier and isort by @deepsource-autofix in #897
• Use round instead of int by @Andrew-S-Rosen in #903
• Fix attribute check by @Andrew-S-Rosen in #906
• Use logging by @Andrew-S-Rosen in #907
• Clearer handling of spin multiplicity across recipes by @Andrew-S-Rosen in #905
• ruff . --fix by @Andrew-S-Rosen in #909
• Switch to using make_slabs_from_bulk in slab recipes by @Andrew-S-Rosen in #911
• Improve hyperlinking in docs by @Andrew-S-Rosen in #912
• format code with black, prettier and isort by @deepsource-autofix in #913
• Bump pymatgen from 2023.9.2 to 2023.9.10 by @dependabot in #914
• Bump prefect from 2.12.1 to 2.13.0 by @dependabot in #915
• Bump parsl from 2023.8.28 to 2023.9.4 by @dependabot in #917
• Bump maggma from 0.54.0 to 0.56.0 by @dependabot in #916
• Don't auto-set charge/spin in Q-Chem calculator by @Andrew-S-Rosen in #908

Full Changelog: v0.2.5...v0.2.6

v0.2.5

Summary

Added

• Added support for the Redun workflow engine.
• Added a simple CLI for (un)setting YAML config parameters.

Changed

• Internal refactoring of the Vasp calculator.

Removed

• Removed the demonstration Jobflow EMT slab recipe.

What's Changed

• Bump pymatgen from 2023.8.10 to 2023.9.2 by @dependabot in #855
• Simplify tracking of atoms.info due to new pmg release by @arosen93 in #856
• Remove redundant Path() calls when using .resolve() by @arosen93 in #859
• Add type-checking support by @arosen93 in #860
• Address some mypy errors by @arosen93 in #861
• Refactor Vasp calculator by @arosen93 in #862
• format code with black, prettier and isort by @deepsource-autofix in #863
• Stricter check on decorator_kwargs by @arosen93 in #864
• Add redun support by @arosen93 in #866
• Streamline jobflow instructions by @arosen93 in #867
• Replaced os.path.exists() and os.path.join() by @OmAximani0 in #858
• format code with black, prettier and isort by @deepsource-autofix in #871
• Add some useful CLI options by @arosen93 in #813

Full Changelog: v0.2.4...v0.2.5

v0.2.4

Summary

Changed

• Updated VASP co-pilot rules and BulkSet.yaml in accordance with recent MP benchmarking (#849).
• Moved fetch_atoms to quacc.schemas.

Fixed

• VASP: Fixed a scenario where SIGMA was set to 0.05 if the user provided SIGMA > 0.05. This was supposed to happen when ISMEAR = 0 but was previously done when ISMEAR = -5, which is not influenced by SIGMA.
• Fixed mp_relax_flow to use a @flow decorator instead of @job
• Fixed the Q-Chem Quasi-IRC job to run as one @job instead of two.

What's Changed

• Update workflow docs by @arosen93 in #843
• Move fetch_atoms to quacc.schemas by @arosen93 in #844
• Use .__wrapped__ in Q-Chem Quasi-IRC job by @arosen93 in #845
• sourcery and ruff refactors by @arosen93 in #846
• Use a @flow decorator on mp_relax_flow by @arosen93 in #847
• Replaced os.getcwd() by @OmAximani0 in #848
• format code with black, prettier and isort by @deepsource-autofix in #850
• Update VASP co-pilot settings to address updates from MP benchmarking by @arosen93 in #849
• Wrap docstrings by @arosen93 in #851
• Add more docstrings for recipes by @arosen93 in #852

Full Changelog: v0.2.3...v0.2.4

v0.2.3

Summary

Added

• Added a new defect EMT workflow (@rwexler)
• Added new defect utilities (@rwexler)
• Added a custom Q-Chem calculator with Custodian support. (@samblau)
• Added Q-chem core recipes. (@samblau)
• Added the ability to pass option run_kwargs to the .run() method of the ASE optimizers.

Changed

• Adjusted how the WORKFLOW_SETTINGS global variable modifies the workflow engine decorators on-the-fly
• Renamed quacc.util to quacc.utils
• Refactored and standardized the NewtonNet recipes to match the other recipes

Fixed

• The WORKFLOW_ENGINE setting can now be set dynamically, as expected.

History

• Bump quacc version for dev version by @arosen93 in #766
• quacc.util --> quacc.utils by @arosen93 in #767
• Fix ORCA automatic detection of mpirun in PATH by @arosen93 in #776
• Add "atoms" keys to multi-step VASP schemas by @arosen93 in #777
• Update type hints for recipes by @arosen93 in #780
• Clarify type hints and naming conventions by @arosen93 in #786
• Update parsl intro docs by @arosen93 in #788
• Cleaner handling of multi-job keys by @arosen93 in #790
• Add support for a Q-Chem calculator and recipes (Part 1) by @samblau in #393
• format code with black, prettier and isort by @deepsource-autofix in #792
• Refactor and standardize kwargs in NewtonNet recipes by @arosen93 in #775
• Adding Defect Generation and Processing Capabilities by @rwexler in #586
• Clean up docstrings by @arosen93 in #794
• Finish updates for defect workflows by @arosen93 in #796
• ruff . by @arosen93 in #799
• format code with black, prettier and isort by @deepsource-autofix in #800
• format code with black, prettier and isort by @deepsource-autofix in #803
• Add GitHub action workflow for defects by @arosen93 in #804
• More clearly acknowledge contributors by @arosen93 in #806
• Rename .__wrapped__ to .undecorated by @arosen93 in #810
• Update ruff settings in pyproject.toml by @arosen93 in #814
• Updated .gitignore by @OmAximani0 in #817
• Update demo.md and fix pip cache issue in test suite by @arosen93 in #818
• Bump covalent version by @arosen93 in #822
• Better handling of test suite version updates by @arosen93 in #823
• Bump emmet-core from 0.66.0 to 0.67.5 in /tests by @dependabot in #824
• Bump parsl from 2023.8.14 to 2023.8.28 in /tests by @dependabot in #825
• Bump maggma from 0.53.1 to 0.54.0 by @dependabot in #826
• Bump shakenbreak from 3.2.0 to 3.2.1 in /tests by @dependabot in #828
• Better handling of ASE dependency by @arosen93 in #835
• Updated os.path.abspath() to Path.resolve() by @OmAximani0 in #836
• format code with black, prettier and isort by @deepsource-autofix in #838
• Remove versioningit from pyproject.toml by @arosen93 in #839
• Enable on-the-fly changing of the WORKFLOW_ENGINE setting by @arosen93 in #820
• Add minimal test for defect workflow by @arosen93 in #840

New Contributors

• @samblau made their first contribution in #393
• @rwexler made their first contribution in #586
• @OmAximani0 made their first contribution in #817

Full Changelog: v0.2.2...v0.2.3