diff --git a/.gitignore b/.gitignore index 7a3f81c..2bdf1b2 100644 --- a/.gitignore +++ b/.gitignore @@ -20,6 +20,7 @@ data/raw/geometries data/raw/test_params data/processed/ data/figures/ +data/logging.log .ipynb_checkpoints/ __pycache__/ diff --git a/installation.md b/installation.md new file mode 100644 index 0000000..543c87d --- /dev/null +++ b/installation.md @@ -0,0 +1,75 @@ +# Installation Guide + +## Installation via PyPI: + +We recommend creating a new virtual environment and Jupyter notebook kernel to avoid conflicts with existing packages like `qutip`. +1. Create a new virtual environment (using conda):\ +```conda create -n qDNA``` + +2. Create a new Jupyter kernel (if you are using Jupyter notebook):\ + ```ipykernel install --name qDNA --display-name "Python (qDNA)"``` + +3. Install the qDNA package:\ +```pip install qDNA``` + + +## Installation via Cloning the Github Repository + +If you want to make changes to the source code or try the example notebooks, you can clone the project's GitHub repository. + +**NOTE**: These set-up instructions have only been tested on Windows and may not work on macOS. + +### Pre-requisites + +* Conda ([Download Anaconda](https://www.anaconda.com/download) or [Download Miniconda](https://docs.anaconda.com/miniconda/)) +* Git ([Download](https://gitforwindows.org/)) +* Python ([Download](https://www.python.org/downloads/)) + +### Installation procedure + +Open the Anconda Powershell Prompt. Copy and execute the following ```commands```. + +1. Clone the Github repository: \ +```git clone https://github.com/dehe1011/QuantumDNA.git``` + +2. Navigate to the project directory: \ +```cd QuantumDNA ``` + +2. Create and active a virtual environment (using a provided script): \ +```powershell -ExecutionPolicy Bypass -File tools/scripts/activate.ps1``` + +If all tests passed, the package has been successfully installed, and the user interface opens automatically. You can access all the implemented functionalities. Enjoy! + +### Usage + +After installing the package, you can access the code via the user interface or in a Jupyter Notebook. + +Using the User Interface: + +1. Open the Anaconda PowerShell Prompt and navigate to the package directory:\ + ```Set-Location -Path "C:\Users\\QuantumDNA``` + +2. Run the activation script: \ +```powershell -ExecutionPolicy Bypass -File tools/scripts/activate.ps1``` + +Using Jupyter Notebook: + +1. Open a new Jupyter Notebook: \ +```jupyter notebook``` + +2. Select the kernel "Python (qDNA)": + * In the Jupyter Notebook interface, go to Kernel > Change kernel > Python (qDNA) + + +## Uninstallation + +To remove the virtual environment and Jupyter kernel: + +1. Remove the virtual environment:\ + ```conda remove --name qDNA --all``` + +2. Remove the Jupyter kernel:\ + ```jupyter kernelspec remove qDNA``` + +3. Delete the project folder: + * Manually delete the `QuantumDNA` folder that contains the cloned GitHub repository. \ No newline at end of file