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AiiDA plugin package "aiida-psi4"

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General information

Current state:

Short description: AiiDA plugin for the Psi4 Quantum Chemistry package.

How to install: pip install git+https://github.com/ltalirz/aiida-psi4

Source code: Go to the source code repository

Documentation: No documentation provided by the package author

Detailed information

Author(s): Leopold Talirz

Contact: leopold.talirz@gmail.com

How to use from python: import aiida_psi4

Most recent version: 0.1.0a0


Plugins provided by the package

Calculations 1 Parsers 1 Data 1

Data node types (aiida.data)

  • psi4.atomic_input
    class aiida_psi4.data:AtomicInput

CalcJobs and calculation functions (aiida.calculations)

  • psi4
    class aiida_psi4.calculations:Psi4Calculation

CalcJob parsers (aiida.parsers)

  • psi4
    class aiida_psi4.parsers:QCSchemaParser