A plugin for using GROMACS with AiiDA for molecular dymanics simulations.
The GROMACS plugin for AiiDA aims to enable the capture and sharing of the full provenance of data when parameterising and running molecular dynamics simulations. This plugin is being developed as part of the Physical Sciences Data Infrastructure programme to improve the practices around data within the Physical Sciences remit area within the UK.
This package is currently a work in progress and we will be adding much more complete functionality to this plugin in the coming months.
The design pattern we are aiming for is to simply allow researchers to capture the full data provenance for their simulations by only switching on an AiiDA conda environment, along with modifying your command lines very slightly.
This means that you should gain access to powerful FAIR data practices without wholesale cultural or usage pattern shifts in your daily work.
See here for documentation for users and developers.
MIT
FAQs
A plugin for using GROMACS with AiiDA for molecular dymanics simulations.
We found that aiida-gromacs demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
Did you know?
Socket for GitHub automatically highlights issues in each pull request and monitors the health of all your open source dependencies. Discover the contents of your packages and block harmful activity before you install or update your dependencies.
Security News
PyPI confirms no security flaws were exploited in the Ultralytics supply chain attack and highlights improvements for safer package publishing.
Security News
Research
The Socket Research Team breaks down a malicious wrapper package that uses obfuscation to harvest credentials and exfiltrate sensitive data.
Research
Security News
Attackers used a malicious npm package typosquatting a popular ESLint plugin to steal sensitive data, execute commands, and exploit developer systems.
