Hierarchical ultrafast molecular force fields

Installation

Install this project with poetry. Note that if you have a virtual environment activated (e.g. a conda environment), poetry install will install this project and its dependencies into that environment. Otherwise, poetry will create a virtual environment.

git clone git@gitlab.kit.edu:kit/ag_wenzel/humf.git
cd humf
poetry install

Activate the environment. Note that this is not necessary if you had a virtual environment active when running poetry install.

poetry shell

If you intend to contribute, install pre-commit hooks:

pre-commit install

Testing

Run tests with pytest.

pytest

Contributing

The pre-commit tool uses ruff to lint and format Python files, and isort to sort imports in Python files. Consider integrating these tools into your workflow, e.g. using the vscode plugins for ruff and isort.