From 9052752d97b9790461a235e87299c5f844b05705 Mon Sep 17 00:00:00 2001 From: Colton Hicks Date: Fri, 5 Apr 2024 14:09:37 -0700 Subject: [PATCH] Bumped version. Updated CHANGELOG. --- CHANGELOG.md | 6 +++++- pyproject.toml | 4 ++-- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index bb950d7..98c5344 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,6 +6,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ## [unreleased] +## [0.6.8] - 2024-04-05 + ### Changed - Updated `celery` from buggy `5.3.1` that would feed gradients to `parallel_hessian` in random orders causing the wrong gradients to be applied to the wrong atoms. Now using `^5.3.4` which fixes this issue. @@ -209,7 +211,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), - 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/0.6.6...HEAD +[unreleased]: https://github.com/mtzgroup/bigchem/compare/0.6.8...HEAD +[0.6.8]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.8 +[0.6.7]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.7 [0.6.6]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.6 [0.6.5]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.5 [0.6.4]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.4 diff --git a/pyproject.toml b/pyproject.toml index dbfc5d9..8c5a67a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "bigchem" -version = "0.6.7" +version = "0.6.8" description = "A distributed system for scaling and parallelizing quantum chemistry calculations" authors = ["Colton Hicks "] readme = "README.md" @@ -9,7 +9,7 @@ license = "MIT" [tool.poetry.dependencies] python = "^3.8.1" -celery = {version = "^5.3.4", extras = ["redis"]} +celery = { version = "^5.3.4", extras = ["redis"] } pydantic = "^2.0.0" qcio = ">=0.8.1" pydantic-settings = "^2.0.3"