Merge branch 'release-0.2.0'

CHANGELOG.md

@@ -6,27 +6,29 @@ 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
 
 - `C_FORCE_ROOT=true` environment variable to the worker image so the variable doesn't have to be passed to a container at instantiation.
 - 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
 
 - Wrapped `qcng.compute` and `qcng.compute_procedure` directly with `bigqc.task` rather than redefining each function
 - 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

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 <[email protected]>"]
 license = "MIT"