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AiiDA plugin package "aiida-gaussian-datatypes"

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General information

Current state: development Adds new functionality, not yet ready for production. Testing welcome!

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

How to install: pip install aiida-gaussian-datatypes

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): Tiziano Müller

Contact: tiziano.mueller@chem.uzh.ch

How to use from python: import aiida_gaussian_datatypes

Most recent version: 0.3.0

Compatible with aiida-core: >=1.0.0b6

Plugins provided by the package

Data 2 Other (Data commands) 2

Data node types (aiida.data)

  • gaussian.basisset
    class aiida_gaussian_datatypes.basisset.data:BasisSet
  • gaussian.pseudo
    class aiida_gaussian_datatypes.pseudopotential.data:Pseudopotential

verdi data commands (aiida.cmdline.data)

  • gaussian.basisset
    class aiida_gaussian_datatypes.basisset.cli:cli
  • gaussian.pseudo
    class aiida_gaussian_datatypes.pseudopotential.cli:cli