Skip to main content
Ctrl+K

aiida-aimall documentation

  • GitHub
Ctrl+K
  • 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.workchains

Contents

  • Submodules

aiida_aimall.workchains#

Submodules#

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

previous

aiida_aimall

next

aiida_aimall.workchains.calcfunctions

Contents
  • Submodules

By Kevin Lefrancois-Gagnon, Robert Mawhinney

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