ABOUT
-----
POLUS is a data processing package integrated in the workflow of 
the machine-learned force field FFLUX. The package mainly works on
output from molecular dynamics simulators and electronic structure
calculators. It handles a list of input files, including .csv, .txt,
and .xyz files. POLUS performs various tasks, such as (a) the extraction
of representative subsets of geometries based on structural diversity,
(b) the correction of atomic IQA energies following a penalised 
stakeholder master equation, (c) the identification of spatially 
equivalent atoms based on the distribution of local properties along
a dynamic path, and  (d) the stratification of datasets based on the 
distribution of both atomic and molecular properties.

INSTALLATION
------------
POLUS can be easily installed by following these steps;

1. Download or clone a copy of the copy. For the moment, we have only
made available the development version called "polus-dev".

2. Move inside the downloaded/cloned folder: cd polus-dev

3. pip install .

We recommend that the package be installed in a dedicated virtual environment.
Assuming the name of the environment is "polus", it is easy to create one following
one of the two solutions:

(i)  python -m venv ~/.venv/polus

(ii) conda create --name polus

In either case, your virtual environment can be activated as follows:

(i)  source ~/.venv/polus/bin/activate 

(ii) conda activate polus 

EXAMPLE
--------
The package comes with an example folder containing input files and a python script that
tests different functionalities of the code. If successfully executed, the previous script 
generates several folders and files.