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Tags: simphony/simlammps

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v4.0.0

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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.