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This looks very interesting. Problem on our side is a bit that @sundaramvivek10 is on his way out, and I don't have any developer left here. And I am swamped with admin stuff the coming weeks. Would it be possible to get a rough idea what would be needed @PavelStishenko? Maybe I am overestimating the effort (mind being slow these days thanks to C19...)
Perhaps the best way to start is to describe a desirable usage scenario. I don't feel myself competent in VOTCA's features and application domain. So some input is necessary. Perhaps from Christoph @junghans ?
An interface with https://gitlab.com/pvst/asi could be nice.
Also see: https://gitlab.com/pvst/asi/-/issues/3
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