lingtikong

phana

latgen

Code to generate crystalline lattice with different orientations.

fix-phonon

Automatically exported from code.google.com/p/fix-phonon

dump2phonon

Automatically exported from code.google.com/p/dump2phonon

strfac

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

dumpana

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

VACF_PDOS

posconv

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

ACFbyFFT

ACF by FFT.

artn

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

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

CrysInfo

crystalographic info

custodian

A simple, robust and flexible just-in-time job management framework in Python.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

diag-orient

Stuff that I used to diagnose something.

ECVASP

Script generation for elastic constants calculations

fix-gfmd

Automatically exported from code.google.com/p/fix-gfmd

hist

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

LOP

LOP

mc2lmp

monty

This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.

Onsager

Onsager coefficients for interstitial and vacancy-mediated diffusion

pheam

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

potfit

potfit force-matching code

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.

sjtumgi

user-mc

Automatically exported from code.google.com/p/user-mc