NewtonNet

Name	NewtonNet JSON
Version	1.1.1 JSON
	download
home_page
Summary	A Newtonian message passing network for deep learning of interatomic potentials and forces
upload_time	2023-11-12 20:38:40
maintainer
docs_url	None
author	Teresa Head-Gordon
requires_python
license	MIT
keywords	machine learning data mining quantum chemistry molecular dynamics
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # NewtonNet
A Newtonian message passing network for deep learning of interatomic potentials and forces

## Installation and Dependencies
We recommend using conda environment to install dependencies of this library.
Please install (or load) conda and then proceed with the following commands:

    conda create --name newtonnet python=3.10
    conda activate newtonnet

Now, you can install NewtonNet in the conda environment by cloning this repository:

    git clone https://github.com/THGLab/NewtonNet.git

and then runnig the following command inside the NewtonNet repository (where you have access to setup.py):

    pip install -e .

Once you finished installations succesfully, you will be able to run NewtonNet modules
anywhere on your computer as long as the `newtonnet` environment is activated.


## Guidelines
- You can find several run files inside the scripts directory that rely on the implemented modules in the NewtonNet library. 

- The run scripts need to be accompanied with a yaml configuration file.

- The documentation of the modules are available at most cases. Please look up local classes or functions
and consult with the docstrings in the code.


            

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