mdaviz 1.1.1

Python Qt5 application to visualize MDA data.

mdaviz

Python Qt5 application to visualize mda data.

Status Badges

CI/CD	Code Quality	Documentation	Package

Coverage	License	Python	Pre-commit

Features

• Auto-Load Folders: The application automatically loads the first valid folder from your recent folders list when it starts, providing a seamless experience without requiring manual folder selection.
• Lazy Loading: Efficient folder scanning with progress indicators for large datasets.
• Interactive Plotting: Real-time data visualization with matplotlib integration.
• Recent Folders: Remembers your recently opened folders for quick access.

Quickstart

Conda environment

It is strongly recommended to use the provided conda environment for development and running the application. This ensures all dependencies (including PyQt5) are available and compatible.

conda env create -f env.yml
conda activate mdaviz

Always activate the environment before running, testing, or using pre-commit hooks.

Install & run the application

Mdaviz is available on PyPI:

$ conda activate mdaviz
$ pip install mdaviz

Once installed, you can run the application at any time using:

$ conda activate mdaviz
$ mdaviz

Run the application in developer mode

# Clone the repo
$ git clone https://github.com/BCDA-APS/mdaviz.git
$ cd mdaviz

# Install with development dependencies
$ conda activate mdaviz
$ pip install -e .

# Run the application
$ mdaviz

Development

Testing

Run all tests:

pytest src/tests

Code Quality

The project uses pre-commit hooks for code quality. Run them before committing:

pre-commit run --all-files

Contributing

1. Fork and clone the repository.
2. Create a new branch for your feature or bugfix.
3. Make your changes and add tests.
4. Run pre-commit and pytest to ensure all checks pass.
5. Submit a pull request.

For a complete installation guide, see https://bcda-aps.github.io/mdaviz/.

Acknowledgements

"This product includes software produced by UChicago Argonne, LLC under Contract No. DE-AC02-06CH11357 with the Department of Energy."