Developer Guide#

Welcome to the CRISP Developer Guide. This section provides key information for contributing to CRISP.

Development Setup#

Clone the Repository

git clone https://github.com/Indranil17/CRISP_HOST.git
cd CRISP

Set Up a Virtual Environment

python -m venv venv
source venv/bin/activate  # On Windows: `venv\Scripts\activate`

Install Dependencies
```
pip install -r requirements-dev.txt
```
Install CRISP
```
pip install -e .
```

Testing Procedures#

Run Tests
```
pytest
```
Check Coverage
```
coverage run -m pytest
coverage report
```

Contribution Guidelines#

Fork and Clone

git clone https://github.com/your-username/CRISP.git
cd CRISP

Create a Branch
```
git checkout -b feature/your-feature
```
Implement Changes
Submit a Pull Request
```
git push origin feature/your-feature
```

Developer Contacts#

For further assistance or to discuss development-related topics, you can reach out to the following contacts:

Developer: Indranil Saha [indranilsaha315@gmail.com]
Developer: Daniel Willimetz [daniel.willimetz@natur.cuni.cz]
Group Lead: Lukáš Grajciar [lukas.grajciar@natur.cuni.cz].

Acknowledgments#

The CRISP package is developed by the Nano Materials Modelling Group at Charles University. We acknowledge the Computational Molecular Science Python Cookiecutter version 1.1 for the skeletal structure of the package documentation.