https://github.com/pierre-24/cp2k-basis

A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.
https://github.com/pierre-24/cp2k-basis

basis-sets cp2k pseudopotentials

Last synced: about 2 months ago
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A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.

• Host: GitHub
• URL: https://github.com/pierre-24/cp2k-basis
• Owner: pierre-24
• Created: 2022-11-15T08:53:57.000Z (about 2 years ago)
• Default Branch: dev
• Last Pushed: 2024-08-06T14:20:46.000Z (5 months ago)
• Last Synced: 2024-08-07T15:34:29.364Z (5 months ago)
• Topics: basis-sets, cp2k, pseudopotentials
• Language: Python
• Homepage: https://cp2k-basis.pierrebeaujean.net/
• Size: 11.1 MB
• Stars: 3
• Watchers: 2
• Forks: 1
• Open Issues: 2
• Metadata Files:
  • Readme: README.md

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README

        
# `cp2k-basis`

![](cp2k_basis_webservice/assets/images/logo.svg)

**Live version now available at .**

A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.

More details [here](https://pierre-24.github.io/cp2k-basis/about/).

See [`library/`](https://github.com/pierre-24/cp2k-basis/tree/master/library) for a list of the files used to build the current library.

The API routes are detailed [here](https://pierre-24.github.io/cp2k-basis/users/api/).

## Contribution

if you are interested, you can first [install and run the webserver](https://pierre-24.github.io/cp2k-basis/developers/install/#install-and-run).

Then, contributions [are warmly welcomed](https://pierre-24.github.io/cp2k-basis/developers/install/#contribute).