kavanase Goto Github PK

.backup

Backup of Shell Config Files

admin-requests

aiida-cx1scheduler

An aiida scheduler for the Imperial College London cx1 HPC

aiida-vasp

A plugin to AiiDA for running simulations with VASP

api

New API client for the Materials Project

bapt

Band alignment plotting tool

centroidshiftpredictor

Predict relative permittivity and centroid shift for inorganic materials

doped-feedstock

A conda-smithy repository for doped.

effmass

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

github-pages-with-jekyll

kavanase

GitHub profile README

kavanase.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

mctools

Quick tools for materials chemistry

modemap

A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.

nbsphinx

:ledger: Sphinx source parser for Jupyter notebooks

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

nonrad

Implementation for computing nonradiative recombination rates in semiconductors

posters

High-quality PDF versions of my conference research posters

py-sc-fermi

Python implementation of SC-Fermi

pydefect_backup

Automatic constructor of point-defect enveironment, and analyzer of calculation results

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pymatgen-analysis-defects

Defect analysis modules for pymatgen

qstat_enhanced

Formatted qstat output to show relevant job properties, for faster & clearer HPC job management

shakenbreak-feedstock

A conda-smithy repository for shakenbreak.

sno

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

sumo

Heavyweight plotting tools for ab initio calculations

surfaxe

tetrados

generate a tetrahedron density of states from a band structure

thermoplotter

A simple tool for making plotting scripts for thermoelectrics codes used in computational materials science.