Skip to content

Commit

Permalink
Bumped version. Updated CHANGELOG.
Browse files Browse the repository at this point in the history
  • Loading branch information
coltonbh committed Apr 13, 2024
1 parent 2c72e83 commit 2850cf7
Show file tree
Hide file tree
Showing 2 changed files with 6 additions and 3 deletions.
7 changes: 5 additions & 2 deletions CHANGELOG.md
Original file line number Diff line number Diff line change
Expand Up @@ -6,9 +6,11 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),

## [unreleased]

## [0.6.9] - 2024-04-12

### Changed

- Updated `qcop=^0.5.5` to capture `exception.program_failure` more comprehensively on `adapter.compute(...) calls.
- Updated `qcop=^0.5.5` to capture `exception.program_failure` more comprehensively on `adapter.compute(...)` calls.
- Updated `qcop` also has native `xtb` adapter now to avoid >1s overhead associated with `qcengine`.

## [0.6.8] - 2024-04-05
Expand Down Expand Up @@ -216,7 +218,8 @@ 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/0.6.8...HEAD
[unreleased]: https://github.com/mtzgroup/bigchem/compare/0.6.9...HEAD
[0.6.9]: https://github.com/mtzgroup/bigchem/releases/tag/0.6.9
[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
Expand Down
2 changes: 1 addition & 1 deletion pyproject.toml
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
[tool.poetry]
name = "bigchem"
version = "0.6.8"
version = "0.6.9"
description = "A distributed system for scaling and parallelizing quantum chemistry calculations"
authors = ["Colton Hicks <[email protected]>"]
readme = "README.md"
Expand Down

0 comments on commit 2850cf7

Please sign in to comment.