quacc – The Quantum Accelerator

• 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.

• 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

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

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

• @samblau made their first contribution in https://github.com/Quantum-Accelerators/quacc/pull/393
• @rwexler made their first contribution in https://github.com/Quantum-Accelerators/quacc/pull/586
• @OmAximani0 made their first contribution in https://github.com/Quantum-Accelerators/quacc/pull/817

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.2.2...v0.2.3