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.
Install from Source¶
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
Installation of cctools¶
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