Install TorsionDrive¶

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

Conda¶

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

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

git clone https://github.com/lpwgroup/torsiondrive.git
cd torsiondrive
python setup.py 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/conda_env.py -n=td_test -p=3.7 devtools/conda-envs/psi.yaml

Test torsiondrive with py.test:

cd torsiondrive
py.test

The library cctools.work_queue is utilized to provide distributed computing feature in TorsionDrive. https://github.com/cooperative-computing-lab/cctools

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

$bash torsiondrive/devtools/travis-ci/install-cctools.sh