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Remove solvation in solvent flag #42

Merged
merged 2 commits into from
Feb 3, 2024
Merged

Remove solvation in solvent flag #42

merged 2 commits into from
Feb 3, 2024

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caprilesport
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As strings in tera are falsy there is no need to send a solvation parameter as well when running the solvent (-s) flag, makes it more simple to manage in a template as well.

This PR is testing these changes.

@caprilesport
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Actually I change my mind regarding this.

It is usefull to have a solvation and a solvent flag.
Sometimes I have a preferred solvent in a project, but maybe not
every input will use the solvet, i might want some properties in vacuum.

My solution is actually to receive an Option<string> , if none is given
just send solvation=true and use the default solvent, if some string is
given it is the solvent.

@caprilesport caprilesport merged commit d580b1b into main Feb 3, 2024
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@caprilesport caprilesport deleted the falsy_strings branch February 4, 2024 14:11
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