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TheochemUI / eOn

eOn v3 and beyond
https://theochemui.github.io/eOn/
BSD 3-Clause "New" or "Revised" License
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ENH: Use an output formatter #156

Open HaoZeke opened 1 month ago

HaoZeke commented 1 month ago

Split from #155.

In any case, for the kind of data we store, HDF5 is probably the best bet (maybe via highfive or h5cpp), corresponding to one data point (multi dimensional) with energy, variance (single values) and forces (multi dimensional).

This is separate from the .con files for path tracing, and more of an issue for the current .dat results.

HaoZeke commented 1 month ago

One thing about the C++ helpers here is that they have non-MIT licenses, but that should be OK..