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Molecule representation should include charge and multiplicity #330

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awvwgk opened this issue Oct 30, 2023 · 1 comment · May be fixed by #340
Open

Molecule representation should include charge and multiplicity #330

awvwgk opened this issue Oct 30, 2023 · 1 comment · May be fixed by #340

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@awvwgk
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awvwgk commented Oct 30, 2023

Is your feature request related to a problem? Please describe.

Currently printing a molecule to a string does not include the charge or multiplicity information

Describe the solution you'd like

Instead of printing Molecule(name="C", formula="C", hash="...") printing Molecule(name="C+", formula="2^C+", hash="...") would be preferred. Singlet multiplicity could be omitted from printout

Describe alternatives you've considered

Include multiplicity and charge in the string representation.

Additional context
loriab added a commit to loriab/QCElemental that referenced this issue Jun 19, 2024
@loriab
add chgmult to repr closes MolSSI#330
537ebd7
@loriab loriab linked a pull request Jun 19, 2024 that will close this issue
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@loriab loriab closed this as completed in 5b87192 Jun 21, 2024
@loriab loriab reopened this Jun 25, 2024
@loriab
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loriab commented Jun 25, 2024

actually will be fixed by #340

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add chgmult to Molecule repr MolSSI/QCElemental
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@loriab @awvwgk