Upgrade to 0.29.0 · Pull Request !9 · src-openEuler/python-qcelemental

1. Upgrade to 0.29.0
- 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. 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 nuclear_repulsion_energy. All four can now select all atoms or exclude ghosts (default).

- 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:`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).
    (: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
    (: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

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