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aicon2

AICON2: A program for calculating transport properties quickly and accurately

amset

Electronic transport properties from first-principles calculations

ase_scripts

ASE scripts for generating and running VASP

ase_tools

Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

ase_vasp_bandstructure

Python script incoporating ASE libraries. Take an initial crystal structure and perform the steps outilined in http://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure to get a band plot.

asexvasp

A serie of script to perform calculations on VASP using the ASE

dft-book

A book on modeling materials using VASP, ase and vasp

dfttk

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

github-slideshow

A robot powered training repository :robot:

pdos_overlap

pyiron_workflow_examples

pylada-defects

A computational framework to automate point defect calculations

python_ase_4_vasp

A series of python/ase tools for working with VASP.

python_cyj

tep_tools

Python scripts to calculate thermoelectric properties by using NEGF method in OpenMX code (http://www.openmx-square.org/).

thermo

Data-driven risk-conscious thermoelectric materials discovery

thermoelectric.py

Thermoelectric.py is a computational framework that computes electron transport coefficients.

thermoplotter

A tool for making data analysis and plotting scripts for thermoelectrics codes used in computational materials science.

vasp

New ASE compliant Python interface to VASP

vasp-1

Small Python Toolkits for VASP

vasp_ase

vasp_htc_framework

High-throughput calculation framework for VASP

vaspconvergeutils

ztml