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AiiDA plugin package "aiida-gaussian"

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General information

Current state:

Short description: AiiDA plugin for the Gaussian quantum chemistry software

How to install: pip install aiida-gaussian

Source code: Go to the source code repository

Documentation: No documentation provided by the package author

Detailed information

Author(s): Kristjan Eimre, Pezhman Zarabadi-Poor

Contact: kristjaneimre@gmail.com

How to use from python: import aiida_gaussian

Most recent version: 0.4.0

Compatibility:

Plugins provided by the package

Calculations 3 Parsers 2 Workflows 2

CalcJobs and calculation functions (aiida.calculations)

  • gaussian
    class aiida_gaussian.calculations:GaussianCalculation
  • gaussian.formchk
    class aiida_gaussian.calculations:FormchkCalculation
  • gaussian.cubegen
    class aiida_gaussian.calculations:CubegenCalculation

CalcJob parsers (aiida.parsers)

  • gaussian_base_parser
    class aiida_gaussian.parsers:GaussianBaseParser
  • cubegen_base_parser
    class aiida_gaussian.parsers:CubegenBaseParser

WorkChains and work functions (aiida.workflows)

  • gaussian.base
    class aiida_gaussian.workchains:GaussianBaseWorkChain
  • gaussian.cubes
    class aiida_gaussian.workchains:GaussianCubesWorkChain