[View on GitHub/register your package]

AiiDA plugin package "aiida-orca"

< back to the registry index

General information

Current state:

Short description: AiiDA plugin for ORCA code

How to install: pip install git+https://github.com/pzarabadip/aiida-orca

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): Pezhman Zarabadi-Poor

Contact: pzarabadip@gmail.com

How to use from python: import aiida_orca

Most recent version: 0.5.1


Plugins provided by the package

Calculations 2 Parsers 1 Workflows 1

CalcJobs and calculation functions (aiida.calculations)

  • orca_asa
    class aiida_orca.calculations:OrcaAsaCalculation
  • orca_main
    class aiida_orca.calculations:OrcaCalculation

CalcJob parsers (aiida.parsers)

  • orca_base_parser
    class aiida_orca.parsers:OrcaBaseParser

WorkChains and work functions (aiida.workflows)

  • orca.base
    class aiida_orca.workchains:OrcaBaseWorkChain