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Hgh Cleanup #1075

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Merged
merged 6 commits into from
Mar 5, 2025
Merged

Hgh Cleanup #1075

merged 6 commits into from
Mar 5, 2025

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raphaelzstone
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First of probably a few iterations for #1064
I mostly changed basic things, some naming and such, and some references to hgh vs gth pseudopotentials. The next step in my mind would be to make a duplicate file of src/pseudo/PspHgh.jl called PspGth with all the same functionality, and update load_psp.jl accordingly, rerouting most loading through that. Then just putting warnings throughout PspHgh so if anyone is loading .hgh files (like from the data folder) there is a warning.
In the whole I'm still unfamiliar with both github and the process of deprecation, so let me know if theres stuff I should be doing, best practices I'm missing, and also advice on if these next steps are pertinent right now, or if they're even reasonable thought processes.

@mfherbst
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mfherbst commented Mar 5, 2025

So far all looks good to me. Happy to merge this if you want to do this in multiple PRs, but you can also do it in one go ... as you wish.

@raphaelzstone raphaelzstone marked this pull request as ready for review March 5, 2025 13:17
@raphaelzstone raphaelzstone marked this pull request as draft March 5, 2025 13:18
@raphaelzstone
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I think I'll do a separate PR for the next steps since it'll be a bit more complicated for me.

@raphaelzstone raphaelzstone marked this pull request as ready for review March 5, 2025 13:18
@mfherbst mfherbst merged commit e3b4f50 into JuliaMolSim:master Mar 5, 2025
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2 participants