close
Skip to content
Permalink

Comparing changes

Choose two branches to see what’s changed or to start a new pull request. If you need to, you can also or learn more about diff comparisons.

Open a pull request

Create a new pull request by comparing changes across two branches. If you need to, you can also . Learn more about diff comparisons here.
base repository: simphony/simlammps
Failed to load repositories. Confirm that selected base ref is valid, then try again.
Loading
base: main
Choose a base ref
...
head repository: simphony/simlammps
Failed to load repositories. Confirm that selected head ref is valid, then try again.
Loading
compare: py311_tests
Choose a head ref
Checking mergeability… Don’t worry, you can still create the pull request.
  • 4 commits
  • 31 files changed
  • 2 contributors

Commits on Sep 16, 2022

  1. SimPhoNy v4 port (#1) 

    * 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.
    @domgz
    domgz authored Sep 16, 2022
    Configuration menu
    Copy the full SHA
    b68f25f View commit details
    Browse the repository at this point in the history

Commits on Mar 23, 2023

  1. simphony-osp-simlammps

    @domgz
    domgz committed Mar 23, 2023
    Configuration menu
    Copy the full SHA
    057d6c6 View commit details
    Browse the repository at this point in the history

  2. Trigger CI

    @domgz
    domgz committed Mar 23, 2023
    Configuration menu
    Copy the full SHA
    7f5f30d View commit details
    Browse the repository at this point in the history

  3. Shorten docstring of _update_position_from_backend to pass PEP8

    @domgz
    domgz committed Mar 23, 2023
    Configuration menu
    Copy the full SHA
    981cb13 View commit details
    Browse the repository at this point in the history
Loading