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Add multiwfn QTAIM parsing capabilities (#3926)
* Initial commit; thank you, Santiago! * Refactoring to clean up parsing; add rings and cages * More progress * Almost done with first draft; just need to put all of the pieces together * Some cleaning up; some work still to be done here * First draft, done * First steps towards tests * Progress on tests; some small bugfixes * More tests * Finished! * Remove unnecessary files * Trying to fight linters and type checkers and all that nonsense * pre-commit auto-fixes * Please, ruff, be kind * Please no more linting, please no more linting * pre-commit auto-fixes * (hopefully) just one more mypy issue * Whoops * Opinionated linters hate Union and Optional * pre-commit auto-fixes * Someday, I will meet the creators of mypy, and they will feel my rage * Small type change suggested by @DanielYang59 * pre-commit auto-fixes * Added wavefunction output as a feature of Q-Chem sets * Add back in qtaim-based bond definition (rather than distance-based definition); seems to fail for metals, but might be better elsewhere * Somehow, the linter was mad at me for things that I never touched. Injustice! * Added a third way to define bonds * mypy, of course --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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