ParaGauss GPL, V3.2.1+

Origen is the ORCA Input Generator. You know what it does, right?

Research Project under the guidance of Professor Ajit Rajwade

Vpqrs is a repo for useful scripts for ab-initio calculations.

VASP Syntax for the VIM editor

The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials

C++ Computational Chemistry software designed mainly as a learning tool.

RosettaDesign using PyRosetta

T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio

Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.

Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO

A bash script for an automated Rosetta Abinitio folding simulation on an HPC

An interface for ELK-Wannier90 calculations

symbolic collective variable definitions and automation of metadynamics

My own devel version of Quantum-Espresso

This a toolkit repository to read, and analysis ab initio molecular dynamics simulations

Octoplot does quick pre-defined standard analyzing and plot routines on the results of ab-initio electronic structure calculations done with Octopus.

Part of my work realized during the years as a PhD student. I was in the team MEMO of the CIRIMAT lab in Toulouse. I study via a multi-scale approach the influence influence of H, C, N impurities and point defects on the solubility and diffusion of the oxygen in the nickel (fcc phase). My works was under the supervision of Damien Connétable and …