TheochemUI / eOn

eOn v3 and beyond
https://theochemui.github.io/eOn/
BSD 3-Clause "New" or "Revised" License
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MAINT: Formalizing the `con` format #175

Open HaoZeke opened 3 months ago

HaoZeke commented 3 months ago

In general the con file format is great. However, there is a dependence on the Atom ID which is currently implicit, it determines the ordering of components, and therefore the order of counts and masses in the header as well.

There are a few options here:

Basically for the first case, Matter needs some rework, so this is part of #170.

HaoZeke commented 3 months ago

Atom ID is now part of the Matter object. Documentation needed to close this out.