aiida-finales

This is the AiiDA tenant for the FINALES server.

It has the following capabilities:

• conductivity / estimation (schema): provides an estimation for the conductivity in solutions of LiPF6 in EC+PC mixtures (based on the model of DOI:10.1002/batt.202200228)

Installation

The tenant must be installed in an environment that is already running AiiDA. To set this up manually in a custom environment, check the AiiDA repository and documentation. For an easy setup, you can use the Dockerfile included in this repository and launch the tenant in a container.

In any case, you will always have to download the latest release or clone the repository (better for development):

(env) user@box:dir$ git clone [email protected]:ramirezfranciscof/aiida-finales.git

For launching the tenant in a container, you only need to have Docker installed in your system. We include some useful bashscripts to facilitate the use of Docker in UNIX systems. You can find them inside of the .docker/control folder.

First you will need to create the docker image (the template used to launch the container from). For this you can use the cmdrun_build.sh script or go to the root folder (where the Dockerfile is) and run:

(env) user@box:aiida-finales$ docker build -t "aiida_finales_image"

You can replace aiida_finales_image by the name you want to use for the image, but you will need to be consistent in the folowing commands.

Next you need to launch the container for the first time and set all connections using cmdrun_init.sh. Manually, this means running:

(env) user@box:aiida-finales$ docker run \
        --name finales_tenant \
        -p 8888:8888 \
        -p 13371:13371 \
        --add-host=host.docker.internal:host-gateway \
        aiida_finales_image

As last time, you can change finales_tenant by the name you want the container to have. The command to --add-host is only necessary if you are running the FINALES server locally in (another container in) your host system. You can leave it out if you are going to connect with a remote deployment.

Note that the previous command should have locked your terminal.

Usage (to update)

Put requests for the test in the finale server:

  aiida-finale test populate -c config_file.yaml

The config_file.yaml requires the following content:

---
 ip_url: "localhost" # ip or url address of the finale server
 port: 13371 # port used to connect to the finale server
 username: "other" # username in the finale server
 aiida_profile: "aiida_finale" # name of the local aiida profile to use for running the calculations

You will be prompted for a password to validate your credentials.

Note that the aiida_profile is not necessary for submitting the requests, but it is for running the client.

Start running the server (it blocks the terminal, you can exit by ctrl+C)

  aiida-finale client start -c config_file.yaml