├── .ci_support ├── check.py ├── environment-docs.yml ├── environment-mpich.yml ├── environment-old.yml ├── environment-openmpi.yml └── release.py ├── .gitattributes ├── .github ├── CODEOWNERS ├── dependabot.yml └── workflows │ ├── dependabot.yml │ ├── deploy.yml │ └── pipeline.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yml ├── CODE_OF_CONDUCT.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── binder ├── environment.yml └── postBuild ├── docs ├── Makefile ├── make.bat └── source │ ├── conf.py │ ├── development.md │ ├── index.rst │ ├── installation.md │ └── interfaces.md ├── notebooks └── lammps_local.ipynb ├── pyproject.toml ├── src └── pylammpsmpi │ ├── __init__.py │ ├── _version.py │ ├── mpi │ ├── __init__.py │ └── lmpmpi.py │ └── wrapper │ ├── __init__.py │ ├── ase.py │ ├── base.py │ ├── concurrent.py │ └── extended.py └── tests ├── __init__.py ├── in.simple ├── test_ase_interface.py ├── test_base.py ├── test_concurrent.py ├── test_exception.py ├── 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