Giter VIP home page Giter VIP logo

gamess-interface's Introduction

GAMESS-Interface

Very simple but yet effective GUI to use in combination with the GAMESS (The General Atomic and Molecular Electronic Structure System), general quantum chemistry package.

Getting started

This GUI is meant for those who don't wanna spend time with long commands inputs to start their GAMESS jobs. It is used to generate analysis files like bond geometry, lone pair electron dislocation and orbital energy distribution that can be displayed is softwares like Avogadro.

Functionality

This software has 2 main functions based on the original GAMESS job process:

  • *.inp file to *.log file
  • *.dat file to *.wfn file

Other than that you can chose to run this application for example on a remote location machine and have the output files directly sent to you via email (file size limit of 25 MB).

New! Now GAMESS-INTERFACE will automatically detect if a valid GAMESS installation is present in your system. This eliminates the need to manually enter the version and install path.

Solution structure

This application is developed using VS2019 and C#. There are 2 main forms, one for settings input and the main one that will be used by the user when running jobs.

Known issues and notes

NOTE: in order to run this app you NEED to install the GAMESS package. The *.bat file that will run thre jobs have to be modified due to cmd stuff but you don't have to worry about that, the application will check for thew need to do this operation.

References

Here are the main software used:

gamess-interface's People

Stargazers

 avatar

Watchers

 avatar  avatar

Forkers

timhockswender

Recommend Projects

  • React photo React

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

  • Vue.js photo Vue.js

    ๐Ÿ–– 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. ๐Ÿ“Š๐Ÿ“ˆ๐ŸŽ‰

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 โค๏ธ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.