gims 1.4.0

Graphical Interface for Materials Simulations

GIMS

GIMS (Graphical Interface for Materials Simulations) is a toolbox for electronic structure codes and supports the generation of input files and the analysis of output files. There are the following elemental apps:

• Structure Builder: Visualize, create or modify atomic structures.
• Control Generator: Set up the numerical Settings for the calculations.
• Output Analyzer: Analyze and visualize the output files.

These elemental apps are connected in two workflows:

• Simple Calculation: Prepare everything for a single-point calculation and later analyze the results.
• Band Structure: Based on your (periodic) structure the k-point path is automatically generated and the input files are set up accordingly.

Currently, GIMS supports the following electronic structure codes:

• FHI-aims
• Exciting

Documentation

For a complete documentation of the whole project please visit: https://gims-developers.gitlab.io/gims/index.html

Requirements

Python:

Package	Version
ase	3.20.1
flask	1.1.2
spglib	1.15.0

Javascript:

Package	Version
chart.js	3.5.0
parcel	2.0.0
regenerator-runtime	0.13.8
three	0.130.1

Quick start commands

To build GIMS two steps are needed:

1. Build the client (javascript) in the gims/client
2. Install the python package in the gims/app folder.

After that the development server from flask can be started and you can run the app locally on your machine.

How to build the client

First, we get into the application client/ folder:

cd gims/client/

Please install all dependencies with:

npm install --production=false

We use the watch command from the parcel bunlder, so we watch the source code and rebuild when necessary. This is activated with:

npm run dev

If you just want to build the client once, please use:

npm run build

The result of this build process is copied to the app/gims/static/ folder.

* WARNING: Depending on the execution environment the parcel command parameter --public-url and the Conf.BASE_FOLDER variable (in the Conf.js code file) could need to be changed.

How to run the application (development)

We use the Flask Python application server. The project User's guide explains quite well how to set up the server and run a application. In short, if you have build the client go to:

cd gims/app/

Install the package with:

pip install .[dev]

and type:

export FLASK_APP=gims
flask run

Now, open the browser and enter the URL:

localhost:5000

You should now see the top-level GIMS interface.

Using Docker

A Dockerfile is provided to build an image that can run a docker container with both the server and client. Run the following from the top-level of the repository:

docker build -t gims .
docker run -p 5000:5000 gims