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CHANGELOG.md

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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[Unreleased]

Added

  • Added a custom Q-Chem calculator based on Pymatgen and Custodian.
  • Added Q-chem core recipes.
  • Added the ability to pass option run_kwargs to the .run() method of the ASE optimizers.

Changed

  • Renamed quacc.util to quacc.utils

[0.2.2]

Changed

  • Changed package handling in pyproject.toml to better handle pip installs.

[0.2.1]

Added

  • Added NewtonNet recipes and better sella support (@kumaranu)

Changed

  • Standardized relax_cell to be False by default for all recipes.
  • Update the default SIGMA and ISMEAR in MPScanSet to match the new values to be used in Atomate2.

Fixed

  • Fixed a bug on Windows where the trajectory file would not be closed after a relaxation, causing permission errors.

Removed

  • Removed atomate2 as a dependency.
  • Removed experimental Prefect support.

[0.2.0]

Added

  • Added a quacc global setting, WORKFLOW_ENGINE, to set the workflow manager.
  • Added support for the new covalent-hpc-plugin in pyproject.toml.

Changed

  • Quacc recipes are now decorated with generic #!Python @job, #!Python @subflow, or #!Python @flow decorators to be workflow engine-agnostic.
  • Covalent is now an optional dependency to allow the base quacc package to be dependency-light.
  • Default VASP pseudopotentials changed to setups_pbe54.yaml.
  • Changed quacc.recipes.emt.jobflow and quacc.recipes.emt.prefect to quacc.recipes.emt._jobflow and quacc.recipes.emt._prefect

Fixed

  • Set LMAXMIX based on the Z value, not the s/p/d/f-block type.
  • Do not set automatically LMAXTAU to 8 for f-containing elements in Vasp calculator.

Removed

  • Removed quacc.recipes.emt.parsl since it is now obsolete.
  • Removed quacc config command-line option.

[0.1.3]

Added

  • Added a PRIMARY_STORE quacc setting that, when specified, will automatically store all results in the specified Maggma store.

Changed

  • The trajectory is now stored in quacc.schemas.cclib.summarize_run.
  • By default, results are now stored in a fixed RESULTS_DIR, which defaults to the current working directory.

Fixed

  • Fix path-related issues when running in local multi-threaded mode.
  • Psi4 recipes now use uks for unrestricted calculations instead of uhf.

[0.1.2]

Added

  • Added support for Prefect.
  • Added quacc.utils.wflows module.

Changed

  • Made slab-related kwargs more consistent, such as by changing slab_relax_electron/slab_relax_app to just slab_relax regardless of workflow manager.

[0.1.1]

Added

  • Added this CHANGELOG.md file.
  • Added the quacc.recipes.emt.parsl module.
  • Added a CLI for quacc along with a quacc config option to configure Covalent appropriately upon install.
  • Added generic type hints for schemas.
  • Added a CREATE_UNIQUE_WORKDIR global setting to have quacc automatically make a unique working directory for each calculation.
  • Added CHECK_CONVERGENCE to global settings.

Changed

  • The quacc directory is now found in a src basefolder.
  • All recipes now support the Atoms object being passed in as an AtomsSchema.
  • The slab_relax_job kwarg in recipes.emt.slabs and recipes.vasp.slabs workflows can no longer be set to None, as there are few situations where this would be desired.
  • Class-based recipes have been converted to functions since they don't save state or have inheritance.

Docs

  • Switched the docs from Furo to Material for MkDocs.
  • Expanded upon Parsl documentation.
  • Modified tutorials and added example configs for Slurm.

Fixed

  • Temporary directories are cleaned up after the run is completed.

Removed

  • Removed quacc.recipes.vasp.jobflow module to prioritize Covalent and Parsl.

[0.1.0]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.1.0 for more details.

[0.0.6]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.6 for more details.

[0.0.5]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.5 for more details.

[0.0.4]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.4 for more details.

[0.0.3]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.3 for more details.

[0.0.2]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.2 for more details.

[0.0.1]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.1 for more details.