Tags: simphony/simlammps
Tags
Port to SimPhoNy v4 * Rename SimLammps to SimLAMMPS. * Upgrade wrapper logic to the SimPhoNy v4 API. * Update examples to the SimPhoNy v4 API. * Port the SimLAMMPS ontology to OWL, as SimPhoNy v4 dropped support for YAML ontologies. * Change directory structure. * Update `README.md`. Update copyright year, change contact point to SimPhoNy mailing list, remove compatibility table (this information is on `setup.py`), change installation section, change docker section, remove directory structure section. * Update LICENSE (changed to GPLv2). * Rename package to `simphony-osp-simlammps`. Add classifiers and additional fields in `setup.py`. Do not use `packageinfo.py`, which has been deleted. Update entry points in `setup.py`. * Add @pablo-de-andres and @kysrpex as CODEOWNERS. * Use `pre-commit in the repository`. * Remove `gitlab-ci.yml`. * Add GitHub CI, including tests with tox for Python 3.7-3.10. * Update dockerfile, change maintainer to `simphony@fraunhofer.iwm.de`. Delete `Dockerfile copy`. * Revision of wrapper files: change mentions of "CUDS" to "ontology individual" or similar terms. Add type hints to most functions. Remove type hints from the docstrings. * Removed copyright notice on `utils.py` as it is already on the `README.md`, and will be in the license file once one is provided. * Add a consistency check on `commit` before modifying the LAMMPS data structures, to avoid leaving them on an inconsistent state if the commit fails or if the user sets a state that leads to inconsistencies. * Change domain simphony-project.eu to simphony-osp.eu.