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aiida-gaussian-datatypes

AiiDA data plugin to manage gaussian datatypes (basis sets and pseudopotentials) as first-class citizens

status beta AiiDA >=1.6.2

General information

Install pip install aiida-gaussian-datatypes
Source code https://github.com/dev-zero/aiida-gaussian-datatypes
Documentation https://github.com/dev-zero/aiida-gaussian-datatypes/blob/master/README.md
Author(s) Tiziano Müller
Contact tiziano.mueller@chem.uzh.ch
Python import import aiida_gaussian_datatypes
Latest version 0.5.1
Released 2022-07-22

Registry checks

W009: Prefix 'gaussian' does not follow naming convention.
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Data 2 Other 4

Entry points

verdi data commands aiida.cmdline.data

  • gaussian.basisset

    aiida_gaussian_datatypes.basisset.cli:cli

  • gaussian.pseudo

    aiida_gaussian_datatypes.pseudopotential.cli:cli
Data node types aiida.data

  • gaussian.basisset

    aiida_gaussian_datatypes.basisset.data:BasisSet

  • gaussian.pseudo

    aiida_gaussian_datatypes.pseudopotential.data:Pseudopotential
Group types aiida.groups

  • gaussian.basisset

    aiida_gaussian_datatypes.groups:BasisSetGroup

  • gaussian.pseudo

    aiida_gaussian_datatypes.groups:PseudopotentialGroup