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ase-espresso

ase interface for Quantum Espresso

computationalphysics

For best reading of the website use

computationalphysics2

computationalphysicsmsu

For weekly plans, slides etc this site contains all relevant info

correlationfunctions

Pair correlation function, dipole autocorrelation function, cross-correlation function

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dft-book

A book on modeling materials using VASP, ase and jasp

dynsf

Automatically exported from code.google.com/p/dynsf

fortran

gfwlist

The one and only one gfwlist here

libpku

北京大学课程资料整理

md2tau

This code extracts line width of phonons from specular energy density (SED) calculated with LAMMPS.

nanoengineer

open-source nanotech CAD

pandoc

Universal markup converter

phonopy_vasp

This is a bash script which enable us to calculate forces of displacemented crystal structure made by Phonopy using VASP code. It's tested on a Linux cluster system.

pimd-tutorial

Inputs and hand-outs for a PIMD tutorial based on i-PI

psi4public

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pyflamestk

Python FLAMES Tookit

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pyvasp-workflow

A simple yet flexible programmatic workflow of describing, submitting and analyzing VASP jobs.

scientific-python-lectures

Lectures on scientific computing with python, as IPython notebooks.

scifortran

A library of fortran modules and routines for scientific calculations (*in a way* just like scipy for python)

shadowsocksr

Python port of ShadowsocksR

thermaltools

LAMMPS plugins for thermal conductivity and density of states calculation

vasp

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

vasp-1

vasp-matlab

Scripts for creating, reading, visualizing, analyzing data, etc for files for DFT calculations using VASP.

vaspy

Processing VASP files with Python