https://github.com/juliamolsim/pseudopotentialdata.jl

Use standard solid-state pseudopotentials in Julia
https://github.com/juliamolsim/pseudopotentialdata.jl

Last synced: about 1 month ago
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Use standard solid-state pseudopotentials in Julia

• Host: GitHub
• URL: https://github.com/juliamolsim/pseudopotentialdata.jl
• Owner: JuliaMolSim
• License: mit
• Created: 2024-11-02T14:07:12.000Z (6 months ago)
• Default Branch: master
• Last Pushed: 2024-12-30T17:03:10.000Z (4 months ago)
• Last Synced: 2025-02-23T14:16:53.684Z (2 months ago)
• Language: Julia
• Homepage: https://juliamolsim.github.io/PseudoPotentialData.jl/
• Size: 271 KB
• Stars: 1
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# PseudoPotentialData

[![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://juliamolsim.github.io/PseudoPotentialData.jl/stable/)

[![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://juliamolsim.github.io/PseudoPotentialData.jl/dev/)

[![Build Status](https://github.com/JuliaMolSim/PseudoPotentialData.jl/actions/workflows/CI.yml/badge.svg?branch=master)](https://github.com/JuliaMolSim/PseudoPotentialData.jl/actions/workflows/CI.yml?query=branch%3Amaster)

[![Coverage](https://codecov.io/gh/JuliaMolSim/PseudoPotentialData.jl/branch/master/graph/badge.svg)](https://codecov.io/gh/JuliaMolSim/PseudoPotentialData.jl)

Package providing programmatic access

to standard pseudopotential data files for solid-state calculations.

The combination of the identifier for the

pseudopotential family and the element

symbol provides a unique and reproducible mapping to a pseudopotential file.

In case the pseudopotential data file happens to be missing on the computer

it will be automatically download.

For example, the following code automatically downloads the pseudopotential

file for silicon of the [standard pseudodojo](http://www.pseudo-dojo.org/)

family for LDA pseudopotentials (referred to by

the identifier `dojo.nc.sr.lda.v0_4_1.standard.upf`)

and places the full path to the downloaded pseudopotential file

into the `filename` variable:

```julia

using PseudoPotentialData

family = PseudoFamily("dojo.nc.sr.lda.v0_4_1.standard.upf")

filename = family[:Si]

```

Some metadata for each pseudopotential family and each file

(including for example recommended cutoffs) are also easily accessible.

See the [PseudoPotentialData documenation](https://juliamolsim.github.io/PseudoPotentialData.jl/)

for more details.