mdaencore 1.0.0

Ensemble overlap comparison software for molecular data.

mdaencore

Latest release
Status
Community

Ensemble overlap comparison software for molecular data.

mdaencore is bound by a Code of Conduct.

Installation

To build mdaencore from source, we highly recommend using virtual environments. If possible, we strongly recommend that you use Anaconda as your package manager. Below we provide instructions both for conda and for pip.

With conda

Ensure that you have conda installed. Install in your preferred conda environment with

conda install -c conda-forge mdaencore

To update

conda update -c conda-forge mdaencore

With pip

To build the package from source, run:

pip install .

If you want to create a development environment, install the dependencies required for tests and docs with:

pip install -e ".[test,doc]"

Copyright

The mdaencore source code is hosted at https://github.com/MDAnalysis/mdaencore and is available under the GNU General Public License, version 2 or any later version (see the file LICENSE).

Please note that the code is packaged and released under the terms of the GNU General Public License, version 3 or any later version.

Copyright (c) 2023, mdaencore authors (see the file AUTHORS.md)

Acknowledgements

Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis and the ENCORE paper when using mdaencore in published work:

1. M. Tiberti, E. Papaleo, T. Bengtsen, W. Boomsma, and K. Lindorff-Larsen. ENCORE: Software for quantitative ensemble comparison. PLoS Comput Biol, 11 (2015), e1004415. doi: 10.1371/journal.pcbi.1004415
2. R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler, D. L. Dotson, J. Domanski, S. Buchoux, I. M. Kenney, and O. Beckstein. MDAnalysis: A Python package for the rapid analysis of molecular dynamics simulations. In S. Benthall and S. Rostrup, editors, Proceedings of the 15th Python in Science Conference, pages 98-105, Austin, TX, 2016. SciPy. doi:10.25080/Majora-629e541a-00e