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TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs
https://theochem-vu.github.io/TCutility/
MIT License
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Si maker redesign #275

Open SiebeLeDe opened 3 months ago

SiebeLeDe commented 3 months ago

Redesigns the SI maker to include an xyz format, which is only useful for singlepoint, geometryoptimization, and transitionstatesearches.

Includes a protocol interface with solely the "format" method so that other formatters can be made without having to change the design.

Furtermore, various type fixes are included in this pull request (including failing imports, log iterator typing in the log module), and documentation have been added to the multi_keys

YHordijk commented 3 months ago

Great additions! I think it will soon be in a ready state