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Add atomic index column to atom tables #211

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herbertludowieg opened this issue Nov 6, 2020 · 0 comments
Open

Add atomic index column to atom tables #211

herbertludowieg opened this issue Nov 6, 2020 · 0 comments
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Enhancement Extend an existing feature

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@herbertludowieg
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Is your feature request related to a problem? Please describe.
In a geometry optimization the atom index does not seem to be a good way to keep track of the atomic indices within each frame. As such, I propose that we add a new column to keep track of the atomic index within each frame.

Describe the solution you'd like
Would have to change every parse_atom method to include this new column.

Describe alternatives you've considered
Using the set column, however, for the ADF parser this is changed to be used for generating the MO's so it would be more work to change the reference to those columns.

@herbertludowieg herbertludowieg changed the title Add column to atom tables Add atomic index column to atom tables Nov 6, 2020
This was referenced Nov 6, 2020
@tjduigna tjduigna added the Enhancement Extend an existing feature label Nov 3, 2021
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Labels
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