aimsprop

Description

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.

Installation

pip install aimsprop

Basic Information

Bundle Skeleton

bundle.py - Frame/Bundle classes to represent AIMS simulations

Parsers

fms90.py - Parser for FMS90 outputs xyz.py - Parser for XYZ files from adiabatic dynamics

Properties

geom.py - Easy geometric properties like bond length, bond angle, torsion angle, and out-of-plane angles pop.py - State populations over time ued.py - 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

blur.py - Gaussian blurring of properties (makes a nice projection of the density matrix) wrap.py - Wrap/unwrap periodic properties rotate.py - Rotate xyz coordinates by a given rotation matrix

Plotting

plot.py - Generic interfaces for plotting scalar and vector data associated with Frame objects.

Authors

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