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Update README
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@mfherbst
mfherbst committed Nov 29, 2024
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Expand Up @@ -16,22 +16,20 @@ it will be automatically download as needed.
For example, the following code automatically downloads the pseudopotential
file for silicon of the [stringent pseudodojo](http://www.pseudo-dojo.org/)
family for LDA pseudopotentials
(referred to by the identifier `pd_nc_sr_lda_stringent_0.4.1_upf`)
(referred to by the identifier `dojo.nc.sr.lda.v0_4_1.oncvpsp3.standard.upf`)
and places the full path to the downloaded pseudopotential file
into the `filename` variable:

```julia
using PseudoPotentialData
identifier = "pd_nc_sr_lda_stringent_0.4.1_upf"
identifier = "dojo.nc.sr.lda.v0_4_1.oncvpsp3.standard.upf"
family = PseudoFamily(identifier)
filename = pseudofile(family, :Si)
filename = family[:Si]
```

For a list of available identifiers see
```julia
PseudoPotentialData.family_identifiers()
```
More details on the meaning of these keys is given
in the README of the
[PseudoLibrary](https://github.com/JuliaMolSim/PseudoLibrary/blob/7c4b71a3b9d70a229d757aa6d546ef22b83a85a9/README.md)
repository.
Details on the naming convention of these keys and their respective
meaning provides the [PseudoPotentialData documenation](https://juliamolsim.github.io/PseudoPotentialData.jl/).

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Registration pull request created: JuliaRegistries/General/120407

Tip: Release Notes

Did you know you can add release notes too? Just add markdown formatted text underneath the comment after the text
"Release notes:" and it will be added to the registry PR, and if TagBot is installed it will also be added to the
release that TagBot creates. i.e.

@JuliaRegistrator register

Release notes:

## Breaking changes

- blah

To add them here just re-invoke and the PR will be updated.

Tagging

After the above pull request is merged, it is recommended that a tag is created on this repository for the registered package version.

This will be done automatically if the Julia TagBot GitHub Action is installed, or can be done manually through the github interface, or via:

git tag -a v0.2.0 -m "<description of version>" a4f8a3d4721eabf5207c0e16f0d8a5e0877cdada
git push origin v0.2.0

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