Installing the Property Estimator¶
The Property Estimator is currently installable both from source and through conda
. Whichever route
is chosen, it is recommended to install the estimator within a conda environment, and allow the conda
package manager to install the required dependencies.
More information about conda and instructions to perform a lightweight miniconda installation can be found here. It will be assumed that these have been followed and conda is available on your machine.
Installation from Conda¶
To install the propertyestimator
from the omnia
channel, simply run:
conda install -c omnia/label/rc propertyestimator
Installation from Source¶
To install Property Estimator from source, clone the repository from github:
git clone https://github.com/openforcefield/propertyestimator.git
cd propertyestimator
Create a custom conda environment which contains the required dependencies and activate it:
conda env create --name propertyestimator --file devtools/conda-envs/test_env.yaml
conda activate propertyestimator
The final step is to install the estimator itself:
python setup.py develop
And that’s it!