teacups 2.3.0

What is teacups?

Teacups stands for Time resolved EPR: Algebraic Calculations for Unequally Populated Spin Systems. It is a Python3 package for the simulation of timeresolved, transient EPR spectra of spinporalized spin species.

What are its features?

• Until now four spin systems can be calculated

  • Doublets 'doub'
  • Triplets 'trip'
  • Spin correlated radical pairs 'rp'
  • Triplet-Doublet-Pairs 'tdp'

• Calculations can be done in

  • Hilbert space ↔️ fast calculations, coherent dynamics
  • Lioville space ↔️ slower calculations, include incoherent dynamics

• Relaxation behaviour can be simulated

  • phenomenological using relaxation times T_1 and T_2
  • explicit by defining transitions between the systems eigenstates

• The following results can be gained:

  • 3D-EPR-spectrum (intensity dependent on time and magnetic field)
  • Population evolution (evolution of the populations of the eigenstates)
  • Eigenvalues of the spin system

Requirements

You will need the following installed on your system to run a TEACUPS-simulation:

• Python3
• numpy
• scipy
• matplotlib
• tqdm

So far, the programme package has been run under an Ubuntu Linux distribution.

Download teacups

You can download teacups via git:

  git clone https://github.com/TheresiaQuintes/teacups.git

Documentation

The full documentation including advice on installation and usage of the package can be found at:

  https://theresiaquintes.github.io/teacups/