BioSimSpace <https://biosimspace.openbiosim.org>__

.. image:: https://github.com/openbiosim/biosimspace/actions/workflows/devel.yaml/badge.svg :target: https://github.com/openbiosim/biosimspace/actions?query=workflow%3ARelease-Devel :alt: Build status

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.. image:: https://joss.theoj.org/papers/4ba84ad443693b5dded90e35bf5f8225/status.svg :target: https://joss.theoj.org/papers/4ba84ad443693b5dded90e35bf5f8225 :alt: Paper

About

BioSimSpace <https://biosimspace.openbiosim.org>__ is an interoperable Python framework for biomolecular simulation. With it you can:

• Write robust and portable biomolecular workflow components that work on different hardware, with different software packages, and that can be run in different ways, e.g. command-line, Jupyter <https://jupyter.org>__.
• Start, stop, and monitor molecular simulation processes within interactive Python environments.

Citation |DOI for Citing BioSimSpace|

If you use BioSimSpace in any scientific software, please cite the following paper: ::

@article{Hedges2019,
  doi = {10.21105/joss.01831},
  url = {https://doi.org/10.21105/joss.01831},
  year = {2019},
  publisher = {The Open Journal},
  volume = {4},
  number = {43},
  pages = {1831},
  author = {Lester Hedges and Antonia Mey and Charles Laughton and Francesco Gervasio and Adrian Mulholland and Christopher Woods and Julien Michel},
  title = {BioSimSpace: An interoperable Python framework for biomolecular simulation},
  journal = {Journal of Open Source Software}
}

.. |DOI for Citing BioSimSpace| image:: https://joss.theoj.org/papers/4ba84ad443693b5dded90e35bf5f8225/status.svg :target: https://joss.theoj.org/papers/4ba84ad443693b5dded90e35bf5f8225

Documentation

Full documentation can be found here <https://biosimspace.openbiosim.org>__.

Installation

Conda package ^^^^^^^^^^^^^

The easiest way to install BioSimSpace is using our conda channel <https://anaconda.org/openbiosim/repo>. BioSimSpace is built using dependencies from conda-forge <https://conda-forge.org/>, so please ensure that the channel takes strict priority. We recommend using Miniforge <https://github.com/conda-forge/miniforge>__.

To create a new environment:

.. code-block:: bash

conda create -n openbiosim -c conda-forge -c openbiosim biosimspace
conda activate openbiosim

To install the latest development version you can use:

.. code-block:: bash

conda create -n openbiosim-dev -c conda-forge -c openbiosim/label/dev biosimspace
conda activate openbiosim-dev

When updating the development version it is generally advised to update Sire <https://github.com/openbiosim/sire>_ at the same time:

.. code-block:: bash

conda update -c conda-forge -c openbiosim/label/dev biosimspace sire

Unless you add the required channels to your Conda configuration, then you'll need to add them when updating, e.g., for the development package:

.. code-block:: bash

conda update -c conda-forge -c openbiosim/label/dev biosimspace

Installing from source (standalone) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

To install from source using pixi <https://pixi.sh>, which will automatically create an environment with all required dependencies (including pre-built Sire <https://github.com/openbiosim/sire>):

.. code-block:: bash

git clone https://github.com/openbiosim/biosimspace cd biosimspace pixi install pixi shell pip install -e .

Installing from source (full OpenBioSim development) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

If you are developing across the full OpenBioSim stack, first install Sire <https://github.com/openbiosim/sire>__ from source by following the instructions here <https://github.com/openbiosim/sire#installation>__, then activate its pixi environment:

.. code-block:: bash

pixi shell --manifest-path /path/to/sire/pixi.toml -e dev

Next, clone and install BioSimSpace:

.. code-block:: bash

git clone https://github.com/openbiosim/biosimspace cd biosimspace pip install -e .

You may also want to install optional dependencies, such as ambertools and gromacs into the environment.

If you need OpenCL support (e.g. for OpenMM), note that pixi does not run conda post-link scripts, so the ocl-icd-system symlink won't be created automatically. After creating the environment, run the following once to fix this:

.. code-block:: bash

pixi shell -e dev
ln -s /etc/OpenCL/vendors "${CONDA_PREFIX}/etc/OpenCL/vendors/ocl-icd-system"

Once finished, you can test the installation by running:

.. code-block:: python

import BioSimSpace as BSS

Development

Pre-commit hooks are used to ensure consistent code formatting and linting. To set up pre-commit in your development environment:

.. code-block:: bash

pixi shell -e dev pre-commit install

This will run ruff <https://docs.astral.sh/ruff/>__ formatting and linting checks automatically on each commit. To run the checks manually against all files:

.. code-block:: bash

pre-commit run --all-files

Developers

Please follow the developer's guide <https://biosimspace.openbiosim.org/contributing>__.

Issues

Please report bugs and other issues using the GitHub issue tracker <https://github.com/openbiosim/biosimspace/issues>__. When reporting issues please try to include a minimal code snippet that reproduces the problem. Additional files can be also be uploaded as an archive, e.g. a zip file. Please also report the branch on which you are experiencing the issue, along with the BioSimSpace version number. This can be found by running:

.. code-block:: python

import BioSimSpace as BSS print(BSS.version)