Instalation

Currently PES-Learn best works with Python 3.8 (because of package dependency conflicts), support for newer vesions of Python is coming soon!

PES-Learn can either be installed with pip or compiled from source. It is reccomended to install with pip because it will handle all of the dependencies for you.

Installing With pip

Make sure that you have Python and it is at least version 3.8 or greater. To check this you can run the following from a command line:

python --version

Now that you have ensured you have a working version Python you can install the peslearn application with pip:

pip install peslearn

This should install the peslearn package and all its dependencies.

Note

If you don’t have pip in your environment checkout the pip instalation guide .

Installing with conda

Coming Soon!

Compiling from source

Compiling from source can be done with pip to install dependencies or with an Anaconda package manager. It is strongly recommended to install dependencies using an Anaconda package manager, for performance and stability reasons. We recommend using Mamba as a package manager, because it is much faster and more efficient at resolving dependencies than Conda. More information can be found here

Install dependencies with Anaconda package manager:

If you are utilizing Mamba, in the following commands you can substitute mamba wherever you see conda. It is recommended to start with a clean environment. After installing your prefered package manager create the environment and activate it.

conda create -n peslearn python=3.8
conda activate peslearn

Then install the required dependencies into your environment.

conda install -c conda-forge -c pytorch numpy gpy scikit-learn pandas hyperopt cclib joblib qcelemental qcengine matplotlib pytorch

Then install the peslearn package from GitHub

git clone https://github.com/CCQC/PES-Learn.git
cd PES-Learn/
pip install .

Now you should be all setup and ready to use the peslearn package! To update the peslearn package in the future, move to the top-level directory and run

git pull

Install dependencies with pip:

To compile PES-Learn from source and install the dependencies with pip first check the python version you are using (Python 3.8 is recommended).

Then clone the repository from GitHub in your desired location and move to the top-level directory.

git clone https://github.com/CCQC/PES-Learn.git
cd PES-Learn/

Then install the peslearn dependencies with pip

pip install .

To update the peslearn package in the future, move to the top-level directory and run

git pull