ruoitrau86's repositories
phononwebsite
Visualise lattice vibrations
ModeMap
A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
q-e
ESM-RISM version of Quantum ESPRESSO
deform
A Python HTML form library.
twod_materials
High throughput workflow tools for characterizing 2D materials in VASP.
cdw-unit-cell-generator
Generates the super-cells for high symmetry and randomly distorted coordinates in TMD trilayers
pyqha
A python project for quasi-harmonic properties calculations
scientific-python-lectures
Lectures on scientific computing with python, as IPython notebooks.
tabular
Vim script for text filtering and alignment
SetupKpoints
Uses the SeeKpath program and the ASE package to generate standardised sets of special points and paths between them for any given crystal structure.
emc
Effective Mass Calculator for Semiconductors
VASP
Python program to evaluate off-resonance Raman activity using VASP code as the backend.
Handy-VASP-DFT-Calculations-Scripts
Some reading/plotting or data extraction scripts that may become handy when doing DFT calculations with VASP
Zero-point-energy
Calculates zero point energy from QUANTUM ESPRESSO dynamical matrix files
reproduced-papers.github.io
Index web site for reproduced papers
enplot
one-line plotting tool
bandstructure
Python module for band structure calculations
band-structure
Simple band structure computation for Bravais-lattice materials in Python.
vnf
Virtual Neutron Facility
grupy
Python module I used in graduate school for analyzing data from quantum mechanical simulations
effectivemasstheory
Calculate simple semiconductor properties from effective mass theory using python
reproduced-papers
A collection of IPython notebooks with reproduced numerical results of some interesting papers.
beamerthemezurich
A blue beamer theme