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Remove Units and periodic tables #245

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matt-chan opened this issue Jun 26, 2017 · 1 comment
Open

Remove Units and periodic tables #245

matt-chan opened this issue Jun 26, 2017 · 1 comment
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@matt-chan
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There are only a few cases where units and periodic tables are needed (IO/glue-code and gbasis/grid respectively), so it is not worth breaking modularity for it.

We need to replace those situations with simple dictionaries of data (atomic-nubmer:covalent-radii for grid, symbol:atomic-number for gbasis). There is a little bit of duplication of data, but it's a small amount that will never get changed. The convenience of having a periodic table class should be reserved for glue-code level or maybe even user code.

@matt-chan matt-chan added this to the 3.0.0 milestone Jun 26, 2017
@tovrstra
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I would not remove them entirely. Units can be part of iodata. A periodic table package would still make sense as an independent project because it comes in handy when scripting and glueing, e.g. when some sort of radii is needed.

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