GithubHelp home page GithubHelp logo

jonsnow-willow / gpumd-wizard Goto Github PK

View Code? Open in Web Editor NEW
42.0 42.0 3.0 27.34 MB

Material structure processing software based on ASE (Atomic Simulation Environment)

Python 67.35% Jupyter Notebook 32.65%

gpumd-wizard's People

Contributors

jonsnow-willow avatar

Stargazers

avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar

Watchers

avatar avatar

Forkers

shdchen hailan2005

gpumd-wizard's Issues

how to compute elastic constants of model.xyz

Hello, dear developers：
I have been watching how gpump-wizard calculates the elastic constant for a long time, but I still don't know how to set the elastic constant that allows gpump-wizard to calculate complex models. My model file is a model that has been expanded and quenched, so its crystal form cannot be described. In this case, how can I use gpump-wizard to calculate the elastic constant?
How to set model.xyz to be read directly to calculate the elasticity constant.

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.