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Pass molecule as argument #2

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Luuk-Renden opened this issue Jun 8, 2023 · 1 comment
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Pass molecule as argument #2

Luuk-Renden opened this issue Jun 8, 2023 · 1 comment
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Luuk-Renden commented Jun 8, 2023 •
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Try supplying molecule structure as an argument to a "base" script instead of dedicated scripts for each molecule, to streamline workflow and cut down on number of scripts.
E.g. --molecule "He 0 0 0"

Default to single He nucleus since default number of electrons is 2?
@Luuk-Renden Luuk-Renden added the enhancement New feature or request label Jun 8, 2023
@Luuk-Renden Luuk-Renden self-assigned this Jun 8, 2023
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Has been added as described, with default as proposed.

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