diff --git a/CHANGELOG.md b/CHANGELOG.md index f881b5a..0dcdeed 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,31 +6,37 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ## [unreleased] -## [0.5.0] +## [0.5.1] - 2023-09-19 + +### Changed + +- Dropped Python dependency from `^3.8.1` to `^3.8`. Can't remember what older dependency required `3.8.1` but it's not needed anymore. + +## [0.5.0] - 2023-08-31 ### Changed - Updated `pydantic` from `v1` -> `v2`. -## [0.4.1] +## [0.4.1] - 2023-07-19 ### Changed - Updated `qcio` from `0.3.0` -> `0.4.0`. -## [0.4.0] +## [0.4.0] - 2023-07-17 ### Changed - Updated to used `qcio>=0.3.0` flattened models and the `SinglePointResults`object. -## [0.3.1] +## [0.3.2] - 2023-06-29 ### Fixed - Updated package description in pyproject.toml from TeraChem specific parsing and MolSSI to all QC packages and qcio. -## [0.3.1] +## [0.3.1] - 2023-06-29 ### Added @@ -40,20 +46,20 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), - `qcio` `>=0.1.0` -> `>=0.2.0` -## [0.3.0] +## [0.3.0] - 2023-06-28 ### Changed - Dropped support for `QCSchema` models and changed to [qcio](https://github.com/coltonbh/qcio) data models. - `parse` function now raises `NotImplementedError` and the default use case is to use `parse_computed_prop` instead and ignore inputs and provenance data. This is the minimum spec since QC programs can be powered using structured inputs and [qcop](https://github.com/coltonbh/qcop). I may go back to parsing entire `SinglePointSuccess/FailedOutput` objects if use cases arise. -## [0.2.1] +## [0.2.1] - 2023-03-25 ### Changed - Generalized `CUDA error:` regex to catch all CUDA errors. -## [0.2.0] +## [0.2.0] - 2023-03-24 ### Added @@ -64,7 +70,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), - Removed Hessian matrix dimension checking from `parse_hessian`. Dimension validation is already done via `pydantic` on the `AtomicResult` object. -## [0.1.0] +## [0.1.0] - 2023-03-23 ### Added @@ -72,7 +78,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), - Can return either `AtomicResult` or `FailedOperation` objects depending on whether calculation succeeded or failed. - Tests for all parsers and the main `parse` function. -[unreleased]: https://github.com/coltonbh/qcparse/compare/0.5.0...HEAD +[unreleased]: https://github.com/coltonbh/qcparse/compare/0.5.1...HEAD +[0.5.1]: https://github.com/coltonbh/qcparse/releases/tag/0.5.1 [0.5.0]: https://github.com/coltonbh/qcparse/releases/tag/0.5.0 [0.4.1]: https://github.com/coltonbh/qcparse/releases/tag/0.4.1 [0.4.0]: https://github.com/coltonbh/qcparse/releases/tag/0.4.0 diff --git a/poetry.lock b/poetry.lock index db4c210..bb663b6 100644 --- a/poetry.lock +++ b/poetry.lock @@ -16,13 +16,13 @@ typing-extensions = {version = ">=4.0.0", markers = "python_version < 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