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Bumped version. Updated CHANGELOG.
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coltonbh committed Apr 5, 2024
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6 changes: 5 additions & 1 deletion CHANGELOG.md
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Expand Up @@ -6,6 +6,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),

## [unreleased]

## [0.6.8] - 2024-04-05

### Changed

- Updated `celery` from buggy `5.3.1` that would feed gradients to `parallel_hessian` in random orders causing the wrong gradients to be applied to the wrong atoms. Now using `^5.3.4` which fixes this issue.
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- Initial release of core BigQC feature set. Tasks for `compute` (single point energy, gradient, hessian, and properties calculations) and `compute_procedure` (geometry optimization routine). Algorithms for distributed hessian and normal mode analysis with their associated tasks.

[unreleased]: https://github.com/mtzgroup/bigchem/compare/0.6.6...HEAD
[unreleased]: https://github.com/mtzgroup/bigchem/compare/0.6.8...HEAD
[0.6.8]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.8
[0.6.7]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.7
[0.6.6]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.6
[0.6.5]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.5
[0.6.4]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.4
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4 changes: 2 additions & 2 deletions pyproject.toml
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[tool.poetry]
name = "bigchem"
version = "0.6.7"
version = "0.6.8"
description = "A distributed system for scaling and parallelizing quantum chemistry calculations"
authors = ["Colton Hicks <[email protected]>"]
readme = "README.md"
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[tool.poetry.dependencies]
python = "^3.8.1"
celery = {version = "^5.3.4", extras = ["redis"]}
celery = { version = "^5.3.4", extras = ["redis"] }
pydantic = "^2.0.0"
qcio = ">=0.8.1"
pydantic-settings = "^2.0.3"
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