aimsprop 0.2.2

A repository for the representation and manipulation of AIMS-type trajectories.

aimsprop

To use aimsprop, check out the documentation here!

To develop / contribute to the aimsprop code, see CONTRIBUTING.md to get your environment and branch set up.

For a tutorial on the basic functionality of aimsprop, go here.

Description

A repository for the representation and manipulation of AIMS-type trajectories, 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.

Directories

• aimsprop - the Python AIMS trajectory/property code
• docs - mkdocs documentation that is published here
• tests - unit tests for aimsprop code using pytest
• notes - notes used in implementing
• literature - key papers/book chapters used in implementing certain properties.
• scripts - utility scripts for common ops like plotting absorption spectra, generating difference densities from Molden files, etc (no warrenty on these - the usual workflow is to copy these into your own project directories and modify until they work)
• examples - examples of use cases of property computations (these are not the most helpful, better to look at the tutorial).

Todos

• H-Bond coordinates
• Better UED cross sections
• OOP angles
• Update examples
• Adiabatic dynamics are weirdly done in 0.5 fs, non-adiabatic dynamics are in 20 au. These are not the same. We should fix/accomodate this.

Authors

Rob Parrish, Monika Williams, Hayley Weir, Colton Hicks, Alice Walker, Alessio Valentini