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Introduction

This web UI is for simple computational chemistry calculations with Psi4:

Single-Point Calculation Screenshot 1 Screenshot 2

Geometry Optimization Screenshot 3 Screenshot 4

Frequency Analysis Screenshot 5 Screenshot 6

Installation

You will need Anaconda for this app.

  • Clone this repo: Open terminal
git clone https://github.com/phatdatnguyen/psi4-webui
  • Create and activate Anaconda environment:
cd psi4-webui
conda create -p ./psi4-env
conda activate ./psi4-env
  • Install packages:
conda install conda-forge::rdkit
conda install psi4 -c conda-forge/label/libint_dev -c conda-forge
pip install gradio
pip install gradio_molecule2d
pip install gradio_molecule3d

Start web UI

To start the web UI:

conda activate ./psi4-env
set PYTHONUTF8=1
python webui.py