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aiida_notebooks

iPython notebooks documenting my baby steps with aiida.

atomistic_playground

Learning and making things with ASE

bfo_dftu_si

DFT+U study of BiFeO3 using VASP and pymatgen

bfo_effective_mass_si

Supplementary material for our study on factors influencing effective mass in BiFeO3.

casmcode

First-principles statistical mechanical software for the study of multi-component crystalline solids

castep-docs

castep_outputs

Parser for CASTEP output files

ccpnc-database

codingtrainwebsite

Coding Train website

conquest_utilities

A set of utilities to work with the linear-scaling DFT code CONQUEST.

cp2k

Quantum chemistry and solid state physics software package

crystvis-js

A Three.js based crystallographic visualisation tool

csd-python-api-scripts

Example scripts using the CSD Python API

dotfiles

My basic messy configuration files

emc

Effective Mass Calculator for Semiconductors

jasp

python enhancements of ase.calculators.vasp

jks_python

Python scripts and modules to help with common tasks

jkshenton.github.io

Build a beautiful and simple website in literally minutes. Demo at http://deanattali.com/beautiful-jekyll

li_in_al2o3

magresview-2

MagresView 2.0 - NMR crystallography visualisation app

matsci-docker

Docker files for various materials science software

muesr

A python package containing tools and functions to evaluate local fields at the muon site for muon spin rotation and relaxation spectroscopy

muons_in_cr2o3

Supplemental material for _Observation of a charge-neutral muon polaron complex in antiferromagnetic Cr$_2$O$_3$_

muons_in_fe2o3

muons_in_mnf2

Supplemental material for "Covalent charge-neutral muon state in antiferromagnetic MnF2"

phas3226

ipython notebooks and other materials for third year Quantum Mechanics course at UCL

pymuon-suite

Collection of scripts and utilities for muon spectroscopy

pyxtal

A code to generate atomic structure with symmetry

quantum_problems

Some jupyter notebooks with quantum information/computation problems sheets and my attempts at their solutions.

soprano

Soprano - a Python library to crack crystals!