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Example of parsing a CIF file #14

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merged 2 commits into from
Dec 20, 2024

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Kolaru
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@Kolaru Kolaru commented Nov 27, 2024

This PR adds an example of parsing a CIF file (as discussed in #13).

I used the julian way of using packages for everything, I am open to make the example dependency-free too.

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@jamesrhester jamesrhester left a comment

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I suggest removing Manifest.toml so that users can resolve their own versions of packages.

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Thanks for this nice example, especially showing how Measurements.jl can be combined with CIF. It would be nice if the example produced some printed output when running from the shell, and instructions on running it, e.g. julia --project parse_geometry.jl or at the REPL include("parse_geometry.jl"); cif_geometry(filename).

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I've made the changes I suggested above.

@jamesrhester jamesrhester merged commit 7ba4a04 into jamesrhester:master Dec 20, 2024
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2 participants