Install TorsionDrive

You can install torsiondrive with conda, with pip, or by installing from source.


You can update torsiondrive using conda:

conda install torsiondrive -c conda-forge

This installs torsiondrive and its dependancies.

The torsiondrive package is maintained on the conda-forge channel.


To install torsiondrive with pip

pip install torsiondrive

Install from Source

To install qcfractal from source, clone the repository from github:

git clone
cd torsiondrive
python install

or use pip for a local install:

pip install -e .

It is recommended to setup a testing environment using conda. This can be accomplished by:

cd torsiondrive
python devtools/scripts/ -n=td_test -p=3.7 devtools/conda-envs/psi.yaml


Test torsiondrive with py.test:

cd torsiondrive

Installation of cctools

The library cctools.work_queue is utilized to provide distributed computing feature in TorsionDrive.

Installation of cctools is provided separately. A convenient bash script has been made to simplify the process:

$bash torsiondrive/devtools/travis-ci/