Pinned Repositories
bsym
A Basic Symmetry Module (Python)
kinisi
A Python package for estimating diffusion properties from molecular dynamics simulations.
lattice_mc
Lattice gas Monte Carlo simulation code
py-sc-fermi
py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equilibrium (or quasi-equilibrium) given defect formation energies.
pyscses
PYthon Space-Charge Site-Explicit Solver
python_in_chemistry
site-analysis
Tools for analysing molecular dynamics simulations using site occupations
VASP-Utilities
A collection of command line utilities for manipulating VASP input / outpu
vasppy
A Python suite for manipulating VASP input and output
bjmorgan's Repositories
bjmorgan/Scripts
FastScript scripts
bjmorgan/graph-opt
force-directed optimisation of a 3D-periodic graph
bjmorgan/MD-utilities
Analysis code for pimaim MD code
bjmorgan/open-transmit-here-rb-appscript
rb-appscript designed to run as a OS X service to jump from a remote directory in Terminal to the same directory in a new Transmit window
bjmorgan/interpolate_poscar
Interpolates the coordinates in two VASP POSCAR files
bjmorgan/neb-pimaim
Nudged Elastic Band implementation that uses the PIMAIM molecular dynamics code for evaluating image forces
bjmorgan/pdf_context
After performing a Spotlight search for pdfs, finds a string in those pdfs and prints the extract in context (set number of words before and after the search string). Currently outputs in a (bad) Markdown syntax, and includes links to the matched files. Inspired by http://bengoldacre.posterous.com/investigative-journalism-tools-id-like-and-ma
bjmorgan/Snippets
bjmorgan/diffcount
Counts diffusion events in a simulation of a close-packed solid
bjmorgan/getmsd
scripts for msd analysis
bjmorgan/strain
Calculates atom localised strain tensors using the approach of Falk and Langer - Phys Rev E 57, 7192 (1998)
bjmorgan/tetrahedrality
Statistics for how "tetrahedral" the coordination environment around ions are