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