Metadata-Version: 2.1
Name: matcalc
Version: 0.0.2
Summary: Calculators for materials properties.
Author: Eliott Liu, Ji Qi, Tsz Wai Ko, Shyue Ping Ong
Author-email: ongsp@ucsd.edu
Maintainer: Shyue Ping Ong
Maintainer-email: ongsp@ucsd.edu
Keywords: materials,interatomic potential,force field,science,property prediction,AI,machine learning,graph,deep learning
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Description-Content-Type: text/markdown
License-File: LICENSE

<h1 align="center">
  <img src="https://github.com/materialsvirtuallab/matcalc/assets/30958850/89486f2f-73fb-40fb-803a-dfafe510eb6d" width="150" height="150" alt="MatCalc logo" style="vertical-align: middle;" />
  MatCalc
</h1>

<h4 align="center">

[![GitHub license](https://img.shields.io/github/license/materialsvirtuallab/matcalc)](https://github.com/materialsvirtuallab/matcalc/blob/main/LICENSE)
[![Linting](https://github.com/materialsvirtuallab/matcalc/workflows/Linting/badge.svg)](https://github.com/materialsvirtuallab/matcalc/workflows/Linting/badge.svg)
[![Testing](https://github.com/materialsvirtuallab/matcalc/workflows/Testing/badge.svg)](https://github.com/materialsvirtuallab/matcalc/workflows/Testing/badge.svg)
[![codecov](https://codecov.io/gh/materialsvirtuallab/matcalc/branch/main/graph/badge.svg?token=OR7Z9WWRRC)](https://codecov.io/gh/materialsvirtuallab/matcalc)
[![Requires Python 3.8+](https://img.shields.io/badge/Python-3.8+-blue.svg?logo=python&logoColor=white)](https://python.org/downloads)
</h4>

## Introduction

MatCalc is a python library for calculating materials properties from the potential energy surface (PES). The
PES can be from DFT or, more commonly, from machine learning interatomic potentials (MLIPs).

Calculating various materials properties can require relatively involved setup of various simulation codes. The
goal of MatCalc is to provide a simplified, consistent interface to access these properties with any
parameterization of the PES.

## Outline

The main base class in MatCalc is PropCalc (property calculator). All PropCalc subclasses should implement a
`calc(structure) -> dict` method that takes in a Pymatgen Structure and returns a dict of properties.

In general, PropCalc should be initialized with an ML model or ASE calculator, which is then used by either ASE,
LAMMPS or some other simulation code to perform calculations of properties.
