Installation and setup

It is recommended to setup a Python virtual environment first. All installation methods outlined below require the pip package. First make sure you have the most recent pip:

$ python -m pip install --upgrade pip 

Installation from the pypi.org repository

This is the recommended way to install the latest release:

$ python -m pip install vre-middleware 

Local installation from source

An installation from source requires to either clone the repository or to download a source archive file from here. Here, we show how to use the first method and then to install VRE Middleware using pip:

$ git clone https://gitlab.kit.edu/kit/virtmat-tools/vre-middleware.git
$ cd vre-middleware
$ python -m pip install .

This command will install VRE mdiddleware and all dependency packages into your Python virtual environment.

Development installation

You can install VRE Middleware in such a way that changes in the local repository source tree become immediately available without re-installation of the package:

$ cd vre-middleware
$ python -m pip install -e .

After installing the packages, the modules from VRE Middleware can be loaded, for example

from virtmat.middleware.query.wfquery import WFQuery

NOTE: Broken install due to an issue in FireWorks

Fresh installations of VRE Middleware will currently sometimes not work. When running the API or the GUI this error may occur:

AttributeError:
"safe_load()" has been removed, use

  yaml = YAML(typ='safe', pure=True)
  yaml.load(...)

instead of file "jupyter-base-2024-05-14/lib64/python3.9/site-packages/fireworks/utilities/fw_serializers.py", line 256

            dct = yaml.safe_load(f_str)

This issue has been solved in FireWorks main branch but not yet released. See more discussions in this issue.

As a work-around, VRE Middleware tries to downgrade ruamel.yaml automatically. If downgrade of ruamel.yaml <0.18.0 is not possible, for example when the ruamel.yaml package is installed system-wide, then the error above occurs when running texts. In this case, another non-automatic workaround has to be performed by the user. A fresh virtual environment has to be created (without the packages fireworks, vre-language and vre-middleware). Then VRE Middleware is installed as in the instructions above after the following command:

python -m pip install git+https://github.com/materialsproject/fireworks.git