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Bumped version to 0.8.1. Updated CHANGELOG.
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coltonbh committed Jul 13, 2024
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5 changes: 4 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]

## [0.8.1] - 2024-07-12

### Added

- `release.py` script.
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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/0.8.0...HEAD
[unreleased]: https://github.com/mtzgroup/bigchem/compare/0.8.1...HEAD
[0.8.1]: https://github.com/mtzgroup/bigchem/releases/tag/0.8.1
[0.8.0]: https://github.com/mtzgroup/bigchem/releases/tag/0.8.0
[0.7.2]: https://github.com/mtzgroup/bigchem/releases/tag/0.7.2
[0.7.1]: https://github.com/mtzgroup/bigchem/releases/tag/0.7.1
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2 changes: 1 addition & 1 deletion pyproject.toml
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[tool.poetry]
name = "bigchem"
version = "0.8.0"
version = "0.8.1"
description = "A distributed system for scaling and parallelizing quantum chemistry calculations"
authors = ["Colton Hicks <[email protected]>"]
readme = "README.md"
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