Installation¶

Basic Install¶

Clone the repository and install in editable mode:

git clone git@github.com:ramanathanlab/deepdrivewe-academy.git
cd deepdrivewe-academy
pip install -e .

Full Install with MD Dependencies¶

For running molecular dynamics simulations with OpenMM and AmberTools, use conda to install the simulation backends first:

git clone git@github.com:ramanathanlab/deepdrivewe-academy.git
cd deepdrivewe-academy

conda create -n deepdrivewe python=3.11 -y
conda activate deepdrivewe
conda install -c conda-forge openmm=8.1
conda install omnia::ambertools -y
pip install -e .

Deep Learning Models¶

To use the built-in AI models (convolutional VAE, adversarial autoencoder), install the correct version of PyTorch for your system and GPU drivers:

pip install torch

Note

The mdlearn dependency may require an earlier version of PyTorch. If you encounter compatibility issues, try:

pip install torch==1.12

Development Setup¶

For contributing or running the test suite:

python -m venv venv
source venv/bin/activate
pip install -U pip setuptools wheel
pip install -e '.[dev,docs]'
pre-commit install

Verify the setup:

pre-commit run --all-files
pytest

Documentation Build¶

To build the documentation locally:

pip install -e '.[dev,docs]'
properdocs serve

Then open http://localhost:8000 in your browser. For a production build with strict checking:

properdocs build --strict

See the Contributing guide for more details.