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atomate

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

cartoon-cat

漫画喵 一键下载漫画~

custodian

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

datamining

learn in datamining

documents

some test

fermi-surface

VASP subtool to draw Fermi-Surface; creates input file for Xcrysden

fireworks

The Fireworks Workflow Management Repo.

gaussianediting

Scripts for editing of gaussian files

homebrew-core

🍻 Default formulae for the missing package manager for macOS

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

interface_stability

ipython

Official repository for IPython itself. Other repos in the IPython organization contain things like the website, documentation builds, etc.

latex-workshop

AIO LaTeX extension for VSCode to preview, compile, hint, and more.

lattice_matcher

Software for calculating epitaxial lattice matches considering symmetries of different crystal systems

learn

learn

mapbi3

mdcs

Materials Data Curation System

mpworks

merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project

p4vasp

p4vasp, the VASP Visualization Tool

phonopy

Phonon code

phonopy-spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.

plt

pythonspider

:spider:some python spiders with BeautifulSoup or scarpy

qmpy

A suite of computational materials science tools.

scikit-learn

scikit-learn: machine learning in Python

script_home

sjtu-bus

上海交大校车时刻表（校园巴士+教工班车）

starrynight

Monte Carlo codes to simulate polar domains in hybrid perovskite solar cells

tensorflow-tutorial

Tensorflow tutorial from basic to hard