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A repository for the representation and manipulation of AIMS-type simulations, particularly for use in computing time-dependent properties (bond lengths, angles, torsions, X-ray scattering, UED, photoelectron, UV-Vis, etc) in a semi-uniform manner.


pip install aimsprop

Basic Information🔗

Bundle Skeleton🔗 - Frame/Bundle classes to represent AIMS simulations

Parsers🔗 - Parser for FMS90 outputs - Parser for XYZ files from adiabatic dynamics

Properties🔗 - Easy geometric properties like bond length, bond angle, torsion angle, and out-of-plane angles - State populations over time - Simple pairwise distance-based I(R) properties for ultrafast electron diffraction (UED) iam/ - X-ray scattering and ultrafast electron diffraction in the independent atom model (IAM)

Utility🔗 - Gaussian blurring of properties (makes a nice projection of the density matrix) - Wrap/unwrap periodic properties - Rotate xyz coordinates by a given rotation matrix

Plotting🔗 - Generic interfaces for plotting scalar and vector data associated with Frame objects.


  • Rob Parrish
  • Monika Williams
  • Hayley Weir
  • Colton Hicks
  • Alessio Valentini
  • Alice R. Walker