quacc – The Quantum Accelerator

• Main Author: Rosen, Andrew
• Format: Software
• Language: unknown
• Published: 2023
• Subjects: Orca
• Online Access: https://zenodo.org/record/8307161; https://doi.org/10.5281/zenodo.8307161

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 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 ...