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Handling multiple force_eval ... combine efforts? #8

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dev-zero opened this issue Sep 12, 2019 · 0 comments
Open

Handling multiple force_eval ... combine efforts? #8

dev-zero opened this issue Sep 12, 2019 · 0 comments

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@dev-zero
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Just wanted to let you know that the simplified model you have chosen has some limitations. Like the handling of multiple force_eval sections, keyword repetitions, etc.

Nevertheless, we have implemented a very similar schema in the [https://github.com/aiidateam/aiida-cp2k](AiiDA CP2K Plugin).

I finally got around and formalized the schema and implemented a library to parse and generate CP2K input files here (before I found yours): https://github.com/dev-zero/cp2k-input-tools
While the canonical schema is different from the straight forward tree generated in your library and the AiiDA CP2K plugin, there is a simplified schema which resembles your model here.
In that sense we could try to combine our efforts if you like.

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