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Bumped version to 0.8.0. Updated CHANGELOG.
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coltonbh committed Jul 19, 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]

## [0.8.0] - 2024-07-19

### Changed

- Updated to [qcio 0.11.0](https://github.com/coltonbh/qcio/releases/tag/0.10.5) which removed `NoResults` and requires explicit passing of a `.results` value to `ProgramOutput` rather than implicitly passing `None` and having `qcio` set `.results = NoResult`. It also moved `.files` from `ProgramOutput` to the `results` objects.
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- Created adapter for TeraChem.
- Exposed general purpose computing for any subprocess with `FileAdaptor`

[unreleased]: https://github.com/coltonbh/qcop/compare/0.7.5...HEAD
[unreleased]: https://github.com/coltonbh/qcop/compare/0.8.0...HEAD
[0.8.0]: https://github.com/coltonbh/qcop/releases/tag/0.8.0
[0.7.5]: https://github.com/coltonbh/qcop/releases/tag/0.7.5
[0.7.4]: https://github.com/coltonbh/qcop/releases/tag/0.7.4
[0.7.3]: https://github.com/coltonbh/qcop/releases/tag/0.7.3
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2 changes: 1 addition & 1 deletion pyproject.toml
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[tool.poetry]
name = "qcop"
version = "0.7.5"
version = "0.8.0"
description = "A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more."
authors = ["Colton Hicks <[email protected]>"]
license = "MIT"
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