https://github.com/juliamolsim/atomscalculators.jl

A Julian abstract interface for atomistic calculators.
https://github.com/juliamolsim/atomscalculators.jl

Last synced: about 1 month ago
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A Julian abstract interface for atomistic calculators.

• Host: GitHub
• URL: https://github.com/juliamolsim/atomscalculators.jl
• Owner: JuliaMolSim
• License: mit
• Created: 2023-10-11T21:51:13.000Z (over 1 year ago)
• Default Branch: master
• Last Pushed: 2024-11-21T12:24:12.000Z (5 months ago)
• Last Synced: 2025-02-23T04:25:18.910Z (2 months ago)
• Language: Julia
• Homepage:
• Size: 502 KB
• Stars: 15
• Watchers: 7
• Forks: 2
• Open Issues: 8
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# AtomsCalculators

[![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://JuliaMolSim.github.io/AtomsCalculators.jl/stable/)

[![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://JuliaMolSim.github.io/AtomsCalculators.jl/dev/)

[![Build Status](https://github.com/JuliaMolSim/AtomsCalculators.jl/actions/workflows/CI.yml/badge.svg?branch=master)](https://github.com/JuliaMolSim/AtomsCalculators.jl/actions/workflows/CI.yml?query=branch%3Amaster)

This is a calculation interface for [AtomsBase](https://github.com/JuliaMolSim/AtomsBase.jl) meant to extend the interface for calculators, for example energies, forces, and so forth. At this moment this is a preliminary version with molecular dynamics and various geometry optimizations in mid. In the future more general functionality may be added. Utility functions exist for extending functions definitions, and testing the implementations. See [the documentation](https://JuliaMolSim.github.io/AtomsCalculators.jl/dev/) for details.