Does PyMatGen have a Autocorrelation function

pymatgen
1

Good Morning Everyone,

I am using pymatgen to analyze VASP output. I am trying to get transport properties such as thermal diffusivity from AIMD in VASP and wondering if pymatgen have a package for this.

Thanks for the help
Kai

2

Hi @Kai_Duemmler, the add-on package pymatgen-diffusion may be helpful for you and also pymatgen’s diffusion_analyzer module.

3

Hi @mkhorton
The reason I was asking about autocorrelation functions is that I will need thermal conductivity and viscosity from a vasp run.