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theochem / horton

HORTON: Helpful Open-source Research TOol for N-fermion systems
http://theochem.github.io/horton/
GNU General Public License v3.0
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Remove Units and periodic tables #245

Open matt-chan opened 7 years ago

matt-chan commented 7 years ago

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.

tovrstra commented 7 years ago

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.