Installation

We recommend installing IDPET in a clean virtual environment to avoid package conflicts. Below are step-by-step instructions for installation using either venv or conda, along with important setup notes for MDTraj.

Install using pip

To install IDPET using pip, follow these steps:

Step 1: (Recommended) Create a virtual environment

Using venv (standard Python):

python -m venv idpet-env

# Activate the environment
# On Linux/macOS:
source idpet-env/bin/activate
# On Windows:
idpet-env\Scripts\activate

# Upgrade pip
pip install --upgrade pip

Using conda:

conda create -n idpet-env python=3.9 -y
conda activate idpet-env

Step 2: Install MDTraj (required)

IDPET is built on top of MDTraj. Since MDTraj can have compatibility issues on Windows, we recommend installing it via conda:

conda install -c conda-forge mdtraj

This step is optional on Linux, but still safe and recommended to avoid binary issues.

Step 3: Install IDPET

With your environment active and MDTraj installed, you can now install IDPET from PyPI:

pip install idpet

To verify the installation:

import idpet
print(idpet.__version__)

Developer installation (optional)

If you wish to contribute to IDPET or work with the source code, you can install it in editable mode:

git clone https://github.com/hamidrgh/idpet.git
cd idpet
pip install -e .

This will install IDPET in “editable” mode so any local changes take effect immediately.