Very interesting. I hope that I can join in.

Thank you, you can use github(you can find the manual there) to clone, compile, and use OpenQP. Please let me know if there was any problems.

https://github.com/Open-Quantum-Platform/openqp

Using OpenQP in Jupyter Notebook!

1. Install Docker

Before starting, ensure Docker is installed on your system, You can verify Docker installation by running:

docker --version

2. Pull the OpenQP Docker Image

Run the following command to pull the Docker image that contains OpenQP:

docker pull alireza0027/openqp:new

This command will download the latest openqp:new image from Docker Hub.

3. Start the Docker Container with Jupyter Notebook

Run the Docker container with Jupyter Notebook and token authentication disabled: For Linux/macOS:

docker run -p 8888:8888 -v $(pwd):/home/jovyan/work alireza0027/openqp:new jupyter notebook --ip=0.0.0.0 --no-browser --allow-root --ServerApp.token=''

For Windows PowerShell:

docker run -p 8888:8888 -v ${PWD}:/home/jovyan/work alireza0027/openqp:new jupyter notebook --ip=0.0.0.0 --no-browser --allow-root --ServerApp.token=''

Once the server starts, open your browser and navigate to:

http://127.0.0.1:8888

This will bring the Jupyter Notebook interface.

4. Test OpenQP

For testing openqp in Jupyter terminal navigate openqp/examples and run:

openqp --run_tests all # Run all tests from all folders in examples

Run OpenQP Calculations

You can now run OpenQP calculations either using the graphical Jupyter interface or directly from the Jupyter terminal(terminal is recommend!). Below are both workflows: A. Using Python in Jupyter Notebook (Graphical Interface)

-Create a new Python notebook by clicking New > Python 3 (ipykernel).

-Define your molecular input and run the calculation using the following code:

import pyoqp # Define the molecular system and input for OpenQP input_data = """ [input] system= 8 0.000000000 0.000000000 -0.041061554 1 -0.533194329 0.533194329 -0.614469223 1 0.533194329 -0.533194329 -0.614469223 charge=0 runtype=energy functional=bhhlyp basis=6-31g(d) method=hf [guess] type=huckel [scf] multiplicity=1 type=rhf [dftgrid] rad_type=becke """ # Run the calculation using PyOQP result = pyoqp.run_from_input_string(input_data) # Print the energy values print("Calculation Result:", result)

This will execute the energy calculation and print the results.

B. Running Calculations from the Jupyter Terminal

If you're using the terminal in Jupyter, you can either create input files for OpenQP or run Python scripts directly from the terminal. Example: Running OpenQP with an Input File

-Create an input file inside the terminal:

echo "[input] system= 8 0.000000000 0.000000000 -0.041061554 1 -0.533194329 0.533194329 -0.614469223 1 0.533194329 -0.533194329 -0.614469223 charge=0 runtype=energy functional=bhhlyp basis=6-31g(d) method=hf [guess] type=huckel [scf] multiplicity=1 type=rhf [dftgrid] rad_type=becke " > input.inp

-Run the OpenQP calculation from the terminal:

openqp input.inp

Example: Running Python Scripts with OpenQP

Create a Python script to run OpenQP from the terminal:

echo " import pyoqp input_data = ''' [input] system= 8 0.000000000 0.000000000 -0.041061554 1 -0.533194329 0.533194329 -0.614469223 1 0.533194329 -0.533194329 -0.614469223 charge=0 runtype=energy functional=bhhlyp basis=6-31g(d) method=hf [guess] type=huckel [scf] multiplicity=1 type=rhf [dftgrid] rad_type=becke ''' result = pyoqp.run_from_input_string(input_data) print(result) " > run_openqp.py

Run the script from the terminal:

python run_openqp.py

I have tried a lot but unfortunately was not able to install openqp. Unfortunately the installation process is not user friendly at all.

Farshad Shiri

Would you please tell me in which step of compiling the code you have a problem?

Also, you can use precompiled code in a docker image: https://github.com/Open-Quantum-Platform/openqp/wiki/OpenQP_Docker_Image

Please find attached a log file of one of our attempts to install the code. We have tried numerous procedures, and this is just one of them.