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2020_webinar

500lineorless_cn

500 line or less 中文翻译计划。

500lines

500 Lines or Less

a-byte-of-python-cn

《简明 Python 教程》为 "A Byte of Python" 的唯一指定简体中文译本，版权 © 2005 沈洁元

aflow

Python API wrapping the AFLUX API language for AFLOW library.

atomate

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

atomistic-simulation

A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.

casmcode

First-principles statistical mechanical software for the study of multi-component crystalline solids

castep2boltz

An interface between CASTEP and BoltzTraP

castep2shengbte

Castep2ShengBTE interface

castep_vca_scripts

Scripts for interacting with CASTEP input and output files for simulations that model solid solutions using the virtual crystal approximation (VCA).

castepy

Python routines to generate CASTEP input files and process output.

convtest

Convergence test in VASP

courseproject

Some Project during college

crystalfp

Fingerprinting computation and analysis for sets of crystal structures

custodian

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

dataset

Store some paper's data

dfttk

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

dfttk-old

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

dfttk_tutorial

Tutorials for dfttk(https://github.com/PhasesResearchLab/dfttk)

domain-wall-construction

python script for domain wall structure construction

elastic-constants

Scripts to calculate elastic properties from a set of strained structures

elastic3rd

Calculate 3rd order elastic constant.

elasticpost

POST code for second order elastic constant

enumlib

Derivative structure enumeration library

espei

Fitting thermodynamic models with pycalphad - http://arxiv.org/abs/1902.01269

findiff

Python package for finite difference numerical derivatives and partial differential equations in any number of dimensions.

fipy

FiPy is a Finite Volume PDE solver written in Python

fireworks

The Fireworks Workflow Management Repo.

gencoef

Generate strain modes and corresponding the coefficients for calculating third-order elastic constants from first principles.