diff --git a/docs/changelog.rst b/docs/changelog.rst index 201fdedf..ec6bb2e3 100644 --- a/docs/changelog.rst +++ b/docs/changelog.rst @@ -19,28 +19,46 @@ Changelog .. Misc. .. +++++ -- (:pr:`340`, :issue:`330`) Add molecular charge and multiplicity to Molecule repr formula, - so neutral singlet unchanged but radical cation has '2^formula+'. - 0.29.0 / 2024-MM-DD (Unreleased) -------------------------------- Breaking Changes ++++++++++++++++ +- (:pr:`341`) `packaging` is now a required dependency. New Features ++++++++++++ +- UNMERGED (: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 Enhancements ++++++++++++ +- (:pr:`340`, :issue:`330`) Add molecular charge and multiplicity to Molecule repr formula, + so neutral singlet unchanged but radical cation has '2^formula+'. @awvwgk +- (: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:`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). +- (:pr:`343`) `qcelemental.molparse` newly allows floats that are ints (e.g., 1.0) for multiplicity. + Previously it would raise an error about not being an int. +- (:pr:`337`) Solidify the (unchanged) schema_name for `QCInputSpecification` and `AtomicResult` + into Literals where previously they had been regex strings coerced into a single name. The literals + allow pydantic to discriminate models, which benefits GeneralizedOptimizationInput/Result in + QCManyBody/QCEngine/OptKing. The only way this can interfere is if schema producers have whitespace + around `schema_name` for these models or if any `AtomicResult`s are still using "qc_schema_output", + which looks to have only been added for compatibility with pre-pydantic QCSchema. Bug Fixes +++++++++ Misc. +++++ -- (:pr:`342`) Update some docs settings and requirements for newer tools. +- (: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. 0.28.0 / 2024-06-21