flokno

tools.tdep

python_recipes

Stuff learned about/with python

son

sequential object notation

thesis_phd

tools.mlff

Tools to work with so3krates

tutorial.aims

Some basic FHI-aims tutorials

xrcache

On-disk cache for functions operating on xarray.DataArrays and Datasets

abipy

Open-source library for analyzing the results produced by ABINIT

BerkeleyGW-examples

BerkeleyGW examples

flokno.github.io

Hello!

scripts

ComFiT

A python library for simulating field theories with topological defects

conda_envs

Conda environment recipes

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

jconfigparser

augmented python configparser

mapped-averaging

Resources to support the use of mapped averaging with other molecular simulation packages

mlff

Build neural networks for machine learning force fields with JAX

notes

some notes

ollehellman.github.io

The documentation site for TDEP.

paper_uncertainty_quantification

papermill

📚 Parameterize, execute, and analyze notebooks

phono3py

A simulation package of phonon-phonon interaction related properties

phononwebsite

Visualise lattice vibrations

phonopy

Phonon code

tdep

The Temperature Dependent Effective Potentials (TDEP) code

tdep-tutorials

TDEP Tutorials

tdep_developers_github

Informations

TERS_Tutorial

Small Tutorial to find TERS image of C6H6

uf3

UF3: a python library for generating ultra-fast interatomic potentials