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Clarify key system
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mfherbst committed Nov 2, 2024
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13 changes: 13 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -24,3 +24,16 @@ identifier = "pd_nc_sr_lda_stringent_0.4.1_upf"
library = PseudoLibrary(identifier)
filename = pseudofile(library, :Si)
```

For a list of available identifiers see
```julia
PseudoLibraries.available_identifiers()
```
More details on the meaning of these keys is given
in the README of thei
[PseudoLibrary](https://github.com/JuliaMolSim/PseudoLibrary/blob/7c4b71a3b9d70a229d757aa6d546ef22b83a85a9/README.md)
repository.

**Warning:**
The current identifiers for the pseudopotential families is planned to be overhauled.
This will be a breaking change, where the minor version of the package will be bumped.
8 changes: 5 additions & 3 deletions docs/src/index.md
Original file line number Diff line number Diff line change
Expand Up @@ -53,10 +53,12 @@ For a list of available identifiers see
PseudoLibraries.available_identifiers()
```
More details on the meaning of these keys is given
at [PseudoLibrary](https://github.com/JuliaMolSim/PseudoLibrary/blob/7c4b71a3b9d70a229d757aa6d546ef22b83a85a9/README.md).
in the README of thei
[PseudoLibrary](https://github.com/JuliaMolSim/PseudoLibrary/blob/7c4b71a3b9d70a229d757aa6d546ef22b83a85a9/README.md)
repository.

!!! warning "Rename of keys reserved"
The current system of identifying the pseudopotential families will change in the future.
!!! warning "Rename of pseudopotential identifier reserved"
The current identifiers for the pseudopotential families is planned to be overhauled.
This will be a breaking change, where the minor version of the package will be bumped.

## Interface
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