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AiiDA plugin package "aiida-nwchem"

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General information

Current state:

Short description: The official AiiDA plugin for NWChem

How to install: pip install aiida-nwchem

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): The AiiDA team

Contact: developers@aiida.net

How to use from python: import aiida_nwchem

Most recent version: 2.1.0


Plugins provided by the package

Calculations 1 Parsers 1 Workflows 1 Other (Tests) 1

CalcJobs and calculation functions (aiida.calculations)

  • nwchem.nwchem
    class aiida_nwchem.calculations.nwchem:NwchemCalculation

CalcJob parsers (aiida.parsers)

  • nwchem.nwchem
    class aiida_nwchem.parsers.nwchem:NwchemBaseParser

Development test modules (aiida.tests)

  • nwchem.tcodexporter
    class aiida_nwchem.tests.tcodexporter

WorkChains and work functions (aiida.workflows)

  • nwchem.base
    class aiida_nwchem.workflows.base:NwchemBaseWorkChain