You can install torsiondrive 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 install torsiondrive
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
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
cd torsiondrive py.test
Installation of cctools¶
cctools.work_queue is utilized to provide distributed computing feature in TorsionDrive.
cctools is provided separately. A convenient bash script has been made to simplify the process: