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vasppy
A Python suite for manipulating VASP input and outputlattice_mc
Lattice gas Monte Carlo simulation codepy-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.kinisi
A Python package for estimating diffusion properties from molecular dynamics simulations.VASP-Utilities
A collection of command line utilities for manipulating VASP input / outpubsym
A Basic Symmetry Module (Python)python_in_chemistry
pyscses
PYthon Space-Charge Site-Explicit Solversite-analysis
Tools for analysing molecular dynamics simulations using site occupationsScripts
FastScript scriptsparsedoscar
Generates atom and site projected densities of states from a VASP DOSCARlatex_typography_guide
Morgan group LaTeX typography guidegraph-opt
force-directed optimisation of a 3D-periodic graphadvent-of-code-2022
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 windowMD-utilities
Analysis code for pimaim MD codeSnippets
point_charge_ewald
Module for simple MC optimisation of structures using a point charge Coulomb model (with Ewald sum)pimaim
PIMAIM molecular dynamics codemsdcon
Mean-Squared-Displacements from Molecular Dynamics trajectoriesneb-pimaim
Nudged Elastic Band implementation that uses the PIMAIM molecular dynamics code for evaluating image forcesrotate_poscar
Rotates the coordinates for a VASP POSCARdata_F-TiO2_intercalation_anions
Data analysis for DFT calculations of intercalation into (F/OH)-TiO2tlpy
Python scripts for generating defect transition level diagramsinterpolate_poscar
Interpolates the coordinates in two VASP POSCAR filespdf_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-madata_argyrodite_disorder
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