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v0.29 Release #365

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Jan 13, 2025
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v0.29 Release #365

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a54bfe4
v0.29 Release Notes
loriab Jan 13, 2025
8be6e75
Update pyproject.toml
loriab Jan 13, 2025
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16 changes: 9 additions & 7 deletions docs/changelog.rst
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
Changelog
=========

.. X.Y.0 / 2024-MM-DD (Unreleased)
.. X.Y.0 / 2025-MM-DD (Unreleased)
.. -------------------
..
.. Breaking Changes
Expand All @@ -20,8 +20,8 @@ Changelog
.. +++++


0.29.0 / 2024-MM-DD (Unreleased)
--------------------------------
0.29.0 / 2025-01-13
-------------------

Breaking Changes
++++++++++++++++
Expand All @@ -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
Expand All @@ -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).
Expand All @@ -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
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2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -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 <[email protected]>"]
license = "BSD-3-Clause"
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