Metadata-Version: 2.1
Name: flare_pp
Version: 0.1.0
Summary: Many-body extension of the flare code
Home-page: https://github.com/mir-group/flare_pp
Author: Materials Intelligence Research
Author-email: mir@g.harvard.edu
License: MIT
Description: [![Build Status](https://github.com/mir-group/flare_pp/actions/workflows/main.yml/badge.svg)](https://github.com/mir-group/flare_pp/actions)
        
        # flare++
        Major features:
        * Bayesian force fields based on sparse Gaussian process regression.
        * Multielement many-body descriptors based on the atomic cluster expansion.
        * Mapping to efficient parametric models.
        * Coupling to LAMMPS for large-scale molecular dynamics simulations.
        
        Check out our preprint introducing flare++ [here](https://arxiv.org/abs/2106.01949).
        
        ## Demo and Instructions for Use
        An introductory tutorial in Google Colab is available [here](https://colab.research.google.com/drive/18_pTcWM19AUiksaRyCgg9BCpVyw744xv). The tutorial shows how to run flare++ on energy and force data, demoing "offline" training on the MD17 dataset and "online" on-the-fly training of a simple aluminum force field. A video walkthrough of the tutorial, including detailed discussion of expected outputs, is available [here](https://www.youtube.com/watch?v=-FH_VqRQrso&t=875s).
        
        The tutorial takes a few minutes to run on a normal desktop computer or laptop (excluding installation time).
        
        ## Installation guide
        The easiest way to install is with pip:
        ```
        pip install flare_pp
        ```
        This will take a few minutes on a normal desktop computer or laptop.
        
        If you're installing on Harvard's compute cluster, make sure to load the following modules first:
        ```
        module load cmake/3.17.3-fasrc01 python/3.6.3-fasrc01 gcc/9.3.0-fasrc01
        ```
        
        ### Compiling LAMMPS
        See [lammps_plugins/README.md](https://github.com/mir-group/flare_pp/blob/master/lammps_plugins/README.md).
        
        ## System requirements
        ### Software dependencies
        * cmake>=3.14.5 (to compile the C++ source code)
        * [flare](https://github.com/mir-group/flare) (for on-the-fly training)
        
        ### Operating systems
        flare++ is tested with Github Actions on a Linux operating system (Ubuntu 20.04.3). You can find a summary of recent builds [here](https://github.com/mir-group/flare_pp/actions).
        
        We expect flare++ to be compatible with Mac and Windows operating systems, but can't guarantee this. If you run into issues running the code on Mac or Windows, please post to the issue board.
        
        ### Hardware requirements
        There are no non-standard hardware requirements to download the software and train simple models&mdash;the introductory tutorial can be run on a single cpu. To train large models (10k+ sparse environments), we recommend using a compute node with at least 100GB of RAM.
        
        ## Documentation
        Preliminary documentation of the C++ source code can be accessed [here](https://mir-group.github.io/flare_pp/). 
        
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Development Status :: 4 - Beta
Requires-Python: >=3.6
Description-Content-Type: text/markdown
