diff --git a/CHANGELOG.md b/CHANGELOG.md index 43623ed..9c95e59 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,11 +6,13 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ## [unreleased] +## [0.2.0] - 2022-07-19 + ## Changed - Changed name from `BigQC` to `BigChem` to highlight that backend packages and routines may be related to any computational chemistry algorithm, not just quantum chemistry. -## [0.1.3] +## [0.1.3] - 2022-06-20 ### Added @@ -18,7 +20,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), - Added `:latest` tag to `build_worker.sh` script. - Added `push_worker.sh` scripts so I don't forget to push the tag and the image as the `latest` tag to the docker repo. -## [0.1.2] +## [0.1.2] - 2022-06-15 ### Changed @@ -26,7 +28,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), - Simplified settings by removing `get_settings` function in favor of globally defined `settings` object. (No advantage to using a callable since we are not using dependency injection of a settings callable.) - Updated app name to `bigqc` from `tasks` in `app.py`. -## [0.1.1] +## [0.1.1] - 2022-06-14 ### Changed @@ -40,13 +42,14 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ### Removed -## [0.1.0] +## [0.1.0] - 2022-06-14 ### Added - 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/coltonbh/bigchem/compare/0.1.3...HEAD +[unreleased]: https://github.com/coltonbh/bigchem/compare/0.2.0...HEAD +[0.2.0]: https://github.com/coltonbh/bigchem/releases/tag/0.2.0 [0.1.3]: https://github.com/coltonbh/bigchem/releases/tag/0.1.3 [0.1.2]: https://github.com/coltonbh/bigchem/releases/tag/0.1.2 [0.1.1]: https://github.com/coltonbh/bigchem/releases/tag/0.1.1 diff --git a/pyproject.toml b/pyproject.toml index 1e787b0..e8f51ec 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "bigchem" -version = "0.1.3" +version = "0.2.0" description = "A distributed system for scaling and parallelizing quantum chemistry calculations" authors = ["Colton Hicks "] license = "MIT"