Installation

CREATE CONDA ENVIRONMENT (optional)

# create & activate environment
conda create --name viennaptm python=3.11
conda activate viennaptm

LATEST STABLE RELEASE

# Install the minimal package
pip install viennaptm

# Install additional dependencies for 3D protein rendering
pip install viennaptm[render]

INSTALL WITH DEVELOPMENT DEPENDENCIES

# Install additional dependencies for running tests
pip install viennaptm[test]

# Install additional dependencies for documentation generation
pip install viennaptm[docs]

INSTALL FROM SOURCE

# Clone the repository
# SSH alternative: git@github.com:viennaptm/viennaptm.git
git clone https://github.com/viennaptm/viennaptm.git
cd viennaptm

# Install from source
# Add "-e" to install in editable (developer) mode
pip install .

INSTALL GROMACS

# Install GROMACS from conda-forge
conda install conda-forge::gromacs