Physical Sciences Data Infrastructure (PSDI)'s repositories
aiida-gromacs
A GROMACS plugin for AiiDA
aiida-amber
An Amber plugin for AiiDA
aiida-mlip
machine learning interatomic potentials aiida plugin
Language:PythonBSD-3-Clause000
aiida-testbase
This repository contains the a base image for building a test environment with python, conda, and mamba installed for use with testing aiida plugins.
aiida-with-gromacs
This repository contains docker build images for a multiarch container that is designed to simplify the process of using AiiDA and GROMACS
Language:DockerfileMIT000
aiidalab-docker-stack
Docker images with the basic software stack for AiiDAlab
Language:ShellNOASSERTION000
ccpnc-database
PSDI-UK fork copy of CCP-NC magres database repository
Language:Python000
Language:PythonBSD-3-Clause000
Language:Jupyter NotebookBSD-3-Clause000