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Use Case 3

App for the MarketPlace Project's use case 3.

Installation

This Jupyter-based app is intended to be run with AiiDAlab.

Development installation instructions

Project Access Token

If you know the Project Access Token (PAT) available to get read access to the AiiDA plugin repository on the Fraunhofer GitLab instance for the MarketPlace project, this approach is for you.

Store the PAT in a file called .mp_gitlab_token in the root of this repository locally.

Now you have two options:

  1. Use the custom Dockerfile, or
  2. Use the standard AiiDAlab Docker stack from Docker Hub.

For the first option, run the following command:

docker build --secret id=mp_gitlab_token,src=.mp_gitlab_token -t aiidalab_mp_uc3 .

Note If you see the following message: the --mount option requires BuildKit You must run with the following instead: DOCKER_BUILDKIT=1 docker build --secret id=mp_gitlab_token,src=.mp_gitlab_token -t aiidalab_mp_uc3 . See https://docs.docker.com/develop/develop-images/build_enhancements/#to-enable-buildkit-builds for more information

Now, you can jump to the Running AiiDAlab section below.

Otherwise, for the second option, skip building a local Docker image altogether, and also skip the Running AiiDAlab section and instead run the following:

docker run --rm -d -p 8888:8888 --name aiidalab_mp_uc3 -v ${PWD}:/marketplace/aiidalab-mp-uc3 aiidalab/aiidalab-docker-stack:latest

Then, once the AiiDAlab instance has started, you can open it, open a terminal in it and run the following command:

aiidalab install aiidalab-mp-uc3@file:///marketplace/aiidalab-mp-uc3

SSH

The app requires access to the Fraunhofer GitLab instance for the MarketPlace project. If you do not have an SSH connection setup for this, please set that up now by following the documentation from GitLab here.

Ensure the relevant SSH key is added to your current SSH Agent by running

ssh-add -L

If you do not see the relevant SSH key in this list, please add it by running

ssh-add PATH/TO/PRIVATE/SSH/KEY

Note: For Linux systems only - if the SSH Agent is not running in the first place, you can run

eval $(ssh-agent -s)

Indeed, you should add this line to your ~/.bashrc file in order to have a running SSH Agent always when you open a terminal.

Note If you see the following message: the --mount option requires BuildKit You must run with the following instead: DOCKER_BUILDKIT=1 docker build --ssh default -t aiidalab_mp_uc3 -f Dockerfile_SSH . See https://docs.docker.com/develop/develop-images/build_enhancements/#to-enable-buildkit-builds for more information

Now you can build the Docker image locally from the Dockerfile:

docker build --ssh default -t aiidalab_mp_uc3 -f Dockerfile_SSH .

Note: If this build fails, you most likely have not setup the SSH properly or you do not have access to the Daniel.Marchand/aiida-marketusercase3 repository on the Fraunhofer GitLab.

Running AiiDAlab

Finally, you can run the development AiiDAlab instance in two ways: Either with a copied version of the app or a "dynamic" version. During development, and for persistence reasons, we recommend the second version. Ensure you are currently in the root of this repository, then (on Linux) run:

docker run --rm -d -p 8888:8888 --name aiidalab_mp_uc3 -v ${PWD}:/home/aiida/apps/aiidalab-mp-uc3 aiidalab_mp_uc3

On Windows (PowerShell):

docker run --rm -d -p 8888:8888 --name aiidalab_mp_uc3 -v C:\path\to\aiidalab-mp-uc3:/home/aiida/apps/aiidalab-mp-uc3 aiidalab_mp_uc3

Original installation instructions

Note, these instructions are currently not relevant, but are left here for future reference.

Assuming that the app was registered, you can install it directly via the app store in AiiDAlab or on the command line with:

aiidalab install mp-uc3

Otherwise, you can also install it directly from the repository:

aiidalab install mp-uc3@https://gitlab.cc-asp.fraunhofer.de/MarketPlace/apps/uc3-aiidalab.git

Usage

Here may go a few sreenshots / animated gifs illustrating how to use the app.

License

MIT

Contact

Casper Welzel Andersen, SINTEF ([email protected])
Daniel Marchand, SINTEF ([email protected])
Bjørn Tore Løvfall, SINTEF ([email protected])