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improved readme
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Dennis Herb committed Jul 26, 2024
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Expand Up @@ -51,6 +51,18 @@ Welcome to QuantumDNA, a powerful and flexible tool designed to calculate lifeti
* Parallelization: Supports parallel computing for the calculation of excited state properties for large ensembles of DNA sequences, optimizing performance within the computationally intensive context of open quantum systems.
* Regular Updates: Stay current with the latest advancements and improvements.

```
## Getting started
### Quick Installation
For a quick installation, you can install the `qDNA` package using pip within a virtual environment:
```pip install qDNA```

To ensure compatibility and avoid conflicts with other packages, we recommend using a virtual environment. For detailed installation instructions and alternative methods, please refer to the [Installation Guide](installation.md).

### Example Program

To test QuantumDNA, you can run the following simple example where the exciton lifetime and the average charge separation of a double-stranded GCG DNA sequence are calculated. You can try different sequences, tight-binding models, and keyword arguments to investigate how these factors affect the exciton lifetime and average charge separation. For example you might find that in general more uniform sequences show higher values. Do you know the reason for this observation?
Expand All @@ -72,82 +84,6 @@ dipole = calc_dipole(upper_strand, tb_model_name, **kwargs)
print(f"Exciton lifetime {lifetime} fs")
print(f"Average charge separation {dipole} A")

```

## Getting started

### 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\<YourUsername>\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.


## Documentation

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