v0.29 Release (#365)

* v0.29 Release Notes

* Update pyproject.toml

Author: loriab

docs/changelog.rst

@@ -1,7 +1,7 @@
 Changelog
 =========
 
-.. X.Y.0 / 2024-MM-DD (Unreleased)
+.. X.Y.0 / 2025-MM-DD (Unreleased)
 .. -------------------
 ..
 .. Breaking Changes
@@ -20,8 +20,8 @@ Changelog
 .. +++++
 
 
-0.29.0 / 2024-MM-DD (Unreleased)
---------------------------------
+0.29.0 / 2025-01-13
+-------------------
 
 Breaking Changes
 ++++++++++++++++
@@ -31,7 +31,8 @@ New Features
 ++++++++++++
 - (:pr:`350`, :pr:`318`, :issue:`317`) Make behavior consistent between molecular_charge/
   fragment_charges and molecular_multiplicity/fragment_multiplicities by allowing floating point
-  numbers for multiplicities. @awvwgk
+  numbers for multiplicities. Non-fractional multiplicities are coerced to integers for minimal
+  disruption. @awvwgk
 - (:pr:`360`) ``Molecule`` learned new functions ``element_composition`` and ``molecular_weight``.
   The first gives a dictionary of element symbols and counts, while the second gives the weight in amu.
   Both can access the whole molecule or per-fragment like the existing ``nelectrons`` and
@@ -44,6 +45,8 @@ Enhancements
 - (:pr:`341`) Use `packaging` instead of deprecated `setuptools` to provide version parsing for
   `qcelemental.util.parse_version` and `qcelemental.util.safe_version`. This behaves slightly
   different; "v7.0.0+N/A" was processed ok before but fails with newer version. @berquist
+- (:pr:`353`) Copied in `pkg_resources.safe_version` code as follow-up to :pr:`341`, Eric's switch
+  to packaging. Both NWChem and Gamess are now working again.
 - (:pr:`343`) Molecular and fragment multiplicities are now always enforced to be >=1.0. Previously
   this wasn't checked for `Molecule(..., validate=False)`. Error messages will change sometimes
   change for `validate=True` (run by default).
@@ -58,13 +61,12 @@ Enhancements
 
 Bug Fixes
 +++++++++
+- (:pr:`342`, :issue:`333`) Update some docs settings and requirements for newer tools. Should fix
+  graphviz class diagram in docs.
 
 Misc.
 +++++
 - (:pr:`344`, :issue:`282`) Add a citation file since QCElemental doesn't have a paper. @lilyminium
-- (:pr:`342`, :issue:`333`) Update some docs settings and requirements for newer tools.
-- (:pr:`353`) copied in pkg_resources.safe_version code as follow-up to Eric switch to packaging as both nwchem and gamess were now working. 
-the try_harder_safe_version might be even bettter
 
 
 0.28.0 / 2024-06-21

pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "poetry.core.masonry.api"
 
 [tool.poetry]
 name = "qcelemental"
-version = "0.28.0"
+version = "0.29.0"
 description = "Core data structures for Quantum Chemistry."
 authors = ["The QCArchive Development Team <qcarchive@molssi.org>"]
 license = "BSD-3-Clause"