Merge pull request #52 from mtzgroup/feature-upgrade-qcop-fix-qcel-de…

…fault-rotation
mtzgroup · Mar 30, 2024 · ffe3f27 · ffe3f27
2 parents 2942a3e + ad8e0b0
commit ffe3f27
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -6,6 +6,10 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 
 ## [unreleased]
 
+### Changed
+
+- - Upgraded to `qcop>=0.5.1` and `qcio>=0.8.1` to fix QCElemental behavior that auto-rotates Molecules without user consent.
+
 ## [0.6.6] - 2024-03-26
 
 ### Added

diff --git a/poetry.lock b/poetry.lock
diff --git a/pyproject.toml b/pyproject.toml
@@ -11,13 +11,13 @@ license = "MIT"
 python = "^3.8.1"
 celery = { extras = ["redis"], version = "^5.2.7" }
 pydantic = ">=2.0.0"
-qcio = ">=0.7.1"
+qcio = ">=0.8.1"
 pydantic-settings = "^2.0.3"
 # A list of all of the optional dependencies, some of which are included in the below
 # `extras`. They can be opted into by apps. Clients should not need to install these.
 geometric = { version = ">=1.0.1", optional = true }
 qcengine = { version = ">=0.27.0", optional = true }
-qcop = ">=0.5.0"
+qcop = ">=0.5.1"
 
 [tool.poetry.extras]
 geometric = ["geometric"]