|ReadTheDocs|
relentless
is a Python package for executing molecular simulations in larger
computational workflows. The simulation protocol is specified as a reproducible,
human-readable recipe that is run natively in popular engines such as LAMMPS
and HOOMD-blue
. relentless
also has robust features for optimization
with simulations, including independent and dependent variables with automatic
differentiation, objective functions of simulations, and optimization methods.
All features are readily extensible through a clean hierarchy of abstract objects,
enabling you to quickly use your own simulation code or optimization objective.
Our initial goal was to enable optimization of the rel
\ ative ent
\ ropy
of structural coarse-graining and materials design: with less
code.
Documentation <https://relentless.readthedocs.io>
_:
Installation, examples, and commands.Source code <https://github.com/mphowardlab/relentless>
_:
Download or contribute on GitHub.Issue tracker <https://github.com/mphowardlab/relentless/issues>
_:
Report issues or request features.Install relentless
from PyPI using pip
:
.. code:: bash
pip install relentless
or from conda-forge using conda
or mamba
.. code:: bash
conda install -c conda-forge relentless
Contributions are welcomed and appreciated! Fork and create a pull request on
GitHub <https://github.com/mphowardlab/relentless>
_. We value the input and
experiences all users and contributors bring to relentless
.
.. _HOOMD-blue: https://hoomd-blue.readthedocs.io .. _LAMMPS: https://docs.lammps.org .. |ReadTheDocs| image:: https://readthedocs.org/projects/relentless/badge/?version=latest :target: https://relentless.readthedocs.io/en/latest/?badge=latest