wch3n

oer-db-tools

oer-db-tools

atomate2

atomate2 is a library of computational materials science workflows

cv

CV

mpea_stability_flask

Source code for MPEA stability

mpea_stability

Phase stability prediction for multicomponent alloys

masseff

Effective mass calculator

q-e

Fork of Quantum ESPRESSO with the CAM hybrid functional support (https://doi.org/10.1103/PhysRevMaterials.2.073803).

waterfalls

A poor man's automated VASP job scheduler using only bash

fnv

Finite size correction of a charged supercell

computing-on-m1

A concise description of getting scientific codes up and running on apple/arm64 machines (with Rosetta 2 and homebrew).

jexchange

jexchange calculates exchange interactions among magnetic sites within the Heisenberg model.

wch3n.github.io

cube

Read a Gaussian cube file and perform an one-dimensional average along the given direction

tc-rpa

Curie temperature within RPA

pseudo_dojo

Python framework for generating and validating pseudo potentials