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

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

Contact: kristjaneimre@gmail.com

How to use from python: import aiida_gaussian

Most recent version: 1.0.0

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