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/parsedoscar
Generates atom and site projected densities of states from a VASP DOSCAR
bjmorgan/garnet-lgmc-data
Dataset for garnet-lattice lattice-gas Monte Carlo simulations
bjmorgan/latex_typography_guide
Morgan group LaTeX typography guide
bjmorgan/data_F-TiO2_intercalation_anions
Data analysis for DFT calculations of intercalation into (F/OH)-TiO2
bjmorgan/DynaPhoPy
Phonon Analysis from Molecular Dynamics Data
bjmorgan/msdcon
Mean-Squared-Displacements from Molecular Dynamics trajectories
bjmorgan/point_charge_ewald
Module for simple MC optimisation of structures using a point charge Coulomb model (with Ewald sum)
bjmorgan/rotate_poscar
Rotates the coordinates for a VASP POSCAR
bjmorgan/sim_and_scat
An open-source module to introduce simulation to users of neutron and X-ray scattering
bjmorgan/tlpy
Python scripts for generating defect transition level diagrams
bjmorgan/bjmbath
bjmorgan/bjmorgan.github.io
bjmorgan/bwsconvert
Conversion code from PIMAIM to xbs trajectory viewer format
bjmorgan/config
Any text configuration files
bjmorgan/data_NEB_spinel
bjmorgan/environment
Scripts for reporting Python runtime environment
bjmorgan/highlight.js
Javascript syntax highlighter
bjmorgan/joss
The Journal of Open Source Software
bjmorgan/msdstats
Calculate statistics of molecular dynamics' mean square displacements
bjmorgan/NEB_PathFinder
bjmorgan/old-site-analysis
Tools for analysing molecular dynamics trajectories based on site occupations
bjmorgan/onetep_utilities
bjmorgan/paper-garnet-lgmc
bjmorgan/ppfit
potential fitting stuff
bjmorgan/pygrace
A Python package for creating xmgrace files.
bjmorgan/pymatgen-diffusion
This add-on to pymatgens provides tools for analyzing diffusion in materials.
bjmorgan/python-test-reporter
Uploads Python test coverage data to Code Climate https://codeclimate.com
bjmorgan/SurfinPy
Surface phase diagram generator
bjmorgan/VASP
Python program to evaluate off-resonance Raman activity using VASP code as the backend.
bjmorgan/ViCEPHEC17