Installation

Install using pip

To install IDPET using pip, follow these steps:

Step 1: Install NeoForceScheme

Before installing IDPET, you need to install NeoForceScheme.

pip install git+https://github.com/visml/neo_force_scheme@0.0.1

Step 2: Install MDTraj

IDPET is built on top of MDTraj. As MDTraj can have compatibility issues on Windows, we recommend installing it using conda. This step can be omitted when using Linux.

conda install -c conda-forge mdtraj

Step 3: Install IDPET

Finally, you can install IDPET using pip.

pip install dpet

Install using conda

Step 1: Install NeoForceScheme

Before installing IDPET, you need to install NeoForceScheme.

pip install git+https://github.com/visml/neo_force_scheme@0.0.1

Step 2: Install IDPET

Install IDPET from the specified conda channel.

conda install -c ivanovicnikola dpet