GVaspWeb Manual

Table of contents

• About GVaspWeb
• Install
  • Install GVasp
  • Install Vue
• Code Structure
• Requirements

About GVaspWeb

The Web version of GVasp created by Vue and Flask, which can involve in many kinds of tasks as below:

• plot optimization process
• plot electrostatic potential
• plot band structure
• plot density of states
• plot energy barrier

More detailed information about GVasp can see here.

Install

Create Environment

Before install the GVaspWeb, we strongly recommend you to install conda before.

After install conda, create a new environment, e.g. gvasp-web, and install a python (version=3.9), using following command:

conda create -n gvasp-web python=3.9

Install GVasp

1. Use conda (recommend)

   We now made a conda package (production process can see here) and uploaded to the Anaconda, so you can also install GVasp from it:

   conda install -c hui_zhou -c conda-forge gvasp
   

2. Use PyPi

   We have made the wheel (production process can see here) and upload to the pypi, you can also install from it:

   python -m pip install gvasp
   

   If the download speed is too slow, we suggest you change the pip mirror by modifying the ~/.pip/pip.conf file.

If you run the gvasp -v and print version information, then you install the GVasp successful ~~

GVasp version x.x.x (Linux-5.10.16.3-microsoft-standard-WSL2-x86_64-with-glibc2.35)

Install Vue

1. Install nvm (node)

NVM is the most popular NodeJs Management tool, we recommend you to install nodejs with nvm.

Firstly, download the nvm and install it.

curl -o- https://raw.githubusercontent.com/nvm-sh/nvm/v0.39.3/install.sh | bash

Secondly, install node16 with nvm.

nvm install 16.20.1

Finally, use node16 with nvm.

nvm use 16.20.1

2. Install Vue

npm install -g @vue/cli

3. Install modules

cd frontend
npm install .

Code Structure

• backend: backend code in Flask

• frontend: frontend code in Vue

Requirements

• Python >= 3.9
• Cython
• pybind11
• numpy
• matplotlib
• bash-completion
• Vue.js
• Flask

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