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interface\n[![Pipeline](https://github.com/pyiron/pylammpsmpi/actions/workflows/pipeline.yml/badge.svg)](https://github.com/pyiron/pylammpsmpi/actions/workflows/pipeline.yml)\n[![codecov](https://codecov.io/gh/pyiron/pylammpsmpi/graph/badge.svg?token=DJIR6FJW85)](https://codecov.io/gh/pyiron/pylammpsmpi)\n\nWith `pylammpsmpi` you can control a `mpi4py` parallel LAMMPS instance from a serial python process or a Jupyter \nnotebook. Internally `pylammpsmpi` leverages the `executorlib` communication interface to connect the serial python \nprocess the user interacts with, with the `mpi4py` parallel LAMMPS instance. The advantage of separating the `mpi4py` \nparallel LAMMPS instance from the rest of the workflow is that the workflow can be written as serial python code, while\nstill benefiting from the parallel performance of LAMMPS. Still this comes at the cost of additional data transfer, as \nthe LAMMPS pointers cannot be transferred this way and the linked data has to be copied instead. So copying large \natomistic structures can decrease the performance of the `pylammpsmpi` interface in comparison to writing your own fully\n`mpi4py` parallel LAMMPS workflows.\n\n# Interfaces\nThe `pylammpsmpi` module implements three different interfaces for different use cases:\n\n* `pylammpsmpi.LammpsBase`: The most basic interface is the `LammpsBase`, it implements the same commands like the \n  default `lammps.lammps` interface and returns the same datatypes. With this API compatibility to the standard \n  interface, this interface is commonly the easiest way to accelerate a serial LAMMPS based workflow by leveraging \n  `mpi4py` parallel LAMMPS instances.\n* `pylammpsmpi.LammpsConcurrent`: Inspired by the `concurrent.futures` module in the standard python library the \n  `pylammpsmpi.LammpsConcurrent` interface implements the same API as the `pylammpsmpi.LammpsBase` class but rather than \n  holding the controlling process until the `mpi4py` parallel LAMMPS instance finishes the execution of a given set of\n  commands, the `pylammpsmpi.LammpsConcurrent` interface returns a `concurrent.futures.Future` object. This enables the \n  development of asynchronous / concurrent workflows.\n* `pylammpsmpi.LammpsLibrary`: Finally, the `pylammpsmpi.LammpsLibrary` interface adds a higher level interface on top \n  of the default `lammps.lammps` interface. This higher level interface provides direct access to the commands and \n  thermodynamic properties used in the LAMMPS input files. Especially for experienced LAMMPS users who are familiar with\n  the LAMMPS input files this interface simplifies switching from file based input to using the python interface.\n\nThe choice of interface depends on the users background, experience and the simulation protocol the user wants to\nimplement. Still internally all three interfaces are based on the `pylammpsmpi.LammpsConcurrent` interface, so they use \nan additional thread to connect the `mpi4py` parallel LAMMPS instance to the serial python process or Jupyter notebook.\n\n# Documentation\n* [Installation](https://pylammpsmpi.readthedocs.io/en/latest/installation.html)\n  * [conda-based installation](https://pylammpsmpi.readthedocs.io/en/latest/installation.html#conda-based-installation)\n  * [pypi-based installation](https://pylammpsmpi.readthedocs.io/en/latest/installation.html#pypi-based-installation)\n* [Interfaces](https://pylammpsmpi.readthedocs.io/en/latest/interfaces.html) \n  * [LammpsBase](https://pylammpsmpi.readthedocs.io/en/latest/interfaces.html#lammpsbase)\n  * [LammpsConcurrent](https://pylammpsmpi.readthedocs.io/en/latest/interfaces.html#lammpsconcurrent)\n  * [LammpsLibrary](https://pylammpsmpi.readthedocs.io/en/latest/interfaces.html#lammpslibrary)\n* [Development](https://pylammpsmpi.readthedocs.io/en/latest/development.html) \n\n# License\n`pylammpsmpi` is released under the BSD license https://github.com/pyiron/pylammpsmpi/blob/main/LICENSE . It is a \nspin-off of the `pyiron` project https://github.com/pyiron/pyiron therefore if you use `pylammpsmpi` for calculation \nwhich result in a scientific publication, please cite: \n\n    @article{pyiron-paper,\n      title = {pyiron: An integrated development environment for computational materials science},\n      journal = {Computational Materials Science},\n      volume = {163},\n      pages = {24 - 36},\n      year = {2019},\n      issn = {0927-0256},\n      doi = {https://doi.org/10.1016/j.commatsci.2018.07.043},\n      url = {http://www.sciencedirect.com/science/article/pii/S0927025618304786},\n      author = {Jan Janssen and Sudarsan Surendralal and Yury Lysogorskiy and Mira Todorova and Tilmann Hickel and Ralf Drautz and Jörg Neugebauer},\n      keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},\n    }\n","funding_links":[],"categories":[],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpylammpsmpi","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpyiron%2Fpylammpsmpi","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpylammpsmpi/lists"}