aiida-aimall: A Python package for automating workflows for AIMAll software
Abstract
Since its introduction by Richard Bader, the Quantum Theory of Atoms in Molecules (QTAIM) has become a useful tool for computational chemists.This Python package provides plugins for a common QTAIM software, AIMAll, for the AiiDA Python infrastructure.aiida-aimall is an essential tool for ensuring reproducible calculations, with full generation history.Workflows are also provided to interface AIMAll software with any quantum chemistry package that can be run through the command line, so long as it generates the input files required by AIMAll.
Fields of Study & Subjects
Scientific Computing and Data Management
Advanced Chemical Physics Studies
Machine Learning in Materials Science
Publication details
- Journal / source
- The Journal of Open Source Software
- Volume
- 11
- Issue
- 117
- Pages
- 8296–8296
- Publication date
- 27 January 2026