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