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jamesrhester / CrystalInfoFramework.jl

Julia tools for reading Crystallographic Information Framework (CIF) files and dictionaries
GNU General Public License v3.0
13 stars 3 forks source link

Convenience tools #13

Open Kolaru opened 1 day ago

Kolaru commented 1 day ago

Currently this package provides a direct view of CIF data (which is great!).

For my (very limited) use, I have written a small script to extract the element and positions of the atoms.

Would making a PR to this repo the right way to share it ? I can imagine that it is planned to only be a low level interface to the CIF format.

jamesrhester commented 1 day ago

It sounds like your tool is small enough to serve as an example of how to use the package. If you were to create a PR, putting your tool into an 'Examples' subdirectory with instructions on how to run it in the README of that directory, I think it would be a nice addition.

There is also a repository julia cif tools which you could also contribute to if you prefer - it currently contains only a linter, pretty printer and comparison tool.