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Configure calculation step: add small description of the selected parameters #14

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yakutovicha opened this issue Sep 9, 2022 · 0 comments
Open

Configure calculation step: add small description of the selected parameters #14

yakutovicha opened this issue Sep 9, 2022 · 0 comments
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I think it should be presented as text with some placeholders that will be replaced by the functional, dispersion correction, basis set description:

Screenshot 2022-09-09 at 10 17 31

The text should be something as follows:

The simulation will be run with [PBE functional belonging to the GGA family (link)]. The dispersion interactions will be [GD3 (link)]...

The jinja2 template could be a good solution to this.
@yakutovicha yakutovicha self-assigned this Oct 25, 2022
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