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aiida-aimall documentation

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  • Get started
  • Tutorials
    • Creating Instances of the AimqbParameters Data Type
    • Setting up and running AimqbCalculations
    • Using AimqbGroup Parser to Compute Group Properties
    • Generate a Gaussian Calculation using SMILES input
    • Workflow to fully automate the substituent parameter calculation of the authors
    • Automatically running electronic structure calculations linked to AIMQB calculations
    • Linking Workflows together for automated substituent parameter generation
    • Generating WFX files from other computational software output
  • Contributing
    • Bug Reports
    • Developer Guide

Reference

  • aiida_aimall
    • aiida_aimall.workchains
      • aiida_aimall.workchains.calcfunctions
      • aiida_aimall.workchains.input
      • aiida_aimall.workchains.param_parts
      • aiida_aimall.workchains.qc_programs
      • aiida_aimall.workchains.subparam
    • aiida_aimall.calculations
    • aiida_aimall.controllers
    • aiida_aimall.data
    • aiida_aimall.parsers
  • .rst

aiida_aimall

Contents

  • Subpackages
  • Submodules
  • Package Contents
    • __version__

aiida_aimall#

Integration of AIMQB and aiida

Subpackages#

  • aiida_aimall.workchains
    • aiida_aimall.workchains.calcfunctions
    • aiida_aimall.workchains.input
    • aiida_aimall.workchains.param_parts
    • aiida_aimall.workchains.qc_programs
    • aiida_aimall.workchains.subparam

Submodules#

  • aiida_aimall.calculations
  • aiida_aimall.controllers
  • aiida_aimall.data
  • aiida_aimall.parsers

Package Contents#

aiida_aimall.__version__ = '1.0.3'[source]#

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aiida_aimall.workchains

Contents
  • Subpackages
  • Submodules
  • Package Contents
    • __version__

By Kevin Lefrancois-Gagnon, Robert Mawhinney

© Copyright 2023-2025, Kevin Lefrancois-Gagnon, Robert Mawhinney. All rights reserved.