aplowman

castep-parse

Input file writers and output file readers for the density functional theory code CASTEP.

atomistic

Build atomistic structures such as grain boundaries with Python

atomistic-simulation

A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.

lammps-parse

Python package with input file writers and output file readers for the molecular dynamics code LAMMPS.

bravais

A simple package for representing Bravais lattices in Python.

csl-search

A Python code to brute-force search for CSL lattice vectors.

first-principles-zr-grain-boundaries

Code to generate, analyse and visualise the atomistic structures used in the listed Zr GB manuscripts

vec-maths

A collection of maths functions in Python.

beam-calculator

Demonstrates the `beams` Python package as a beam calculator

beams

Beam calculator in Python

custom-damask-image

DAMASK

Düsseldorf Advanced Material Simulation Kit (Read-only mirror)

dict-parser

A python module to parse a string into a dict containing nested dicts, lists and Numpy arrays.

gemo

Visualise sets of geometric objects in Python.

hpcflow-new

matflow-workflows

matsim

Materials simulation management code in Python.

my-first-blog

option-tree

Hierarchical storage of arbitrary option sets within a relational database using the entity-attribute-value (EAV) data model.

plotly-wrappers

plotlywrap

Wrapper code to generate pixel-perfect publication quality plots with Plotly.py.

research-group-wiki

Template for a research group wiki using GitHub pages

spatial-sites

A Python package to represent labelled, spatial coordinates.

test-aplowman.github.io

test-lightform-demo-package

understanding-mat-sci

A collection of Python code and Jupyter Notebooks to help understand concepts in materials science.

xrdfit

Fitting of peaks from SXRD experiment for single and dual-phase Zr and Ti alloys.