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aiida_docker_compose's Introduction

aiida_docker_compose

This repository contains some examples of docker-compose configurations to

  • create Docker images specific to a given code and plugin

  • start automatically AiiDA and all related services

  • run some basic tests to check functionality

Learning more

Read the README files in each folder, or look at what Travis does at each test (in the .travis.yml file).

As an example, the test-aiida-qepw folder contains an example that builds a full system with quantum espresso, runs a simple test with pw.x, and performs a basic check to verify if the result is the expected one.

Now also a basic test (just multiplying a number by two, with minimal dependencies) and a test for Siesta are present.

Repository location

https://github.com/aiidateam/aiida_docker_compose

aiida_docker_compose's People

Contributors

giovannipizzi avatar albgar avatar zhubonan avatar ltalirz avatar oschuett avatar sphuber avatar szoupanos avatar

Watchers

James Cloos avatar Martin Uhrin avatar  avatar  avatar  avatar  avatar Jens Broeder avatar

aiida_docker_compose's Issues

Accessing the data outside docker

I am working with a modified docker setup of https://github.com/aiidateam/aiida_docker_compose.

I am creating input files for lammps, starting the lammps simulation and then the output is stored in the AiiDA database. Now I want to do some analysis with the data, but unfortunately I cannot do it inside the docker container. Is there a way to access the data from the AiiDA database outside of the docker setup?

Thanks for your help.

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